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OTAVA-ZINC02887290

MMsINC code: MMs02580509

Type: Ionized
Formula: C₂₇H₂₄NO₃-

SMILES:

O1c2c(cc(cc2)C)/C(=N\C(C(=O)[O-])c2ccccc2)/C=C1c1ccc(cc1)C(C
)C

InChI:

InChI=1/C27H25NO3/c1-17(2)19-10-12-20(13-11-19)25-16-23(22-15-18(3)9-14-24(22)31-25)28-26(27(29)30)21-7-5-4-6-8-21/h4-17,26H,1-3H3,(H,29,30)/p-1/b28-23+/t26-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.107 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 410.493 g/mol	logS: -8.64573	SlogP: 4.92772	Reactive groups: 0

Topological Properties
Globularity: 0.0402135	Sterimol/B1: 2.82568	Sterimol/B2: 3.30325	Sterimol/B3: 4.41461
Sterimol/B4: 11.2063	Sterimol/L: 18.4055

Surface and Volume Properties
Accessible surface: 725.3	Positive charged surface: 414.752	Negative charged surface: 310.548	Volume: 415.25
Hydrophobic surface: 613.405	Hydrophilic surface: 111.895

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs02580508
OTAVA-ZINC02887290