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OTAVA-ZINC01916611

MMsINC code: MMs02566666

Type: Ionized
Formula: C₂₁H₁₇NO₅-2

SMILES:

O1c2c(cc(cc2)C)/C(=N/C(CCC(=O)[O-])C(=O)[O-])/C=C1c1ccccc1

InChI:

InChI=1/C21H19NO5/c1-13-7-9-18-15(11-13)17(22-16(21(25)26)8-10-20(23)24)12-19(27-18)14-5-3-2-4-6-14/h2-7,9,11-12,16H,8,10H2,1H3,(H,23,24)(H,25,26)/p-2/b22-17-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.234 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 363.369 g/mol	logS: -5.71345	SlogP: 0.86622	Reactive groups: 0

Topological Properties
Globularity: 0.0802373	Sterimol/B1: 2.5649	Sterimol/B2: 2.67228	Sterimol/B3: 5.24358
Sterimol/B4: 11.0567	Sterimol/L: 14.8352

Surface and Volume Properties
Accessible surface: 623.5	Positive charged surface: 324.72	Negative charged surface: 298.78	Volume: 340.75
Hydrophobic surface: 453.381	Hydrophilic surface: 170.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs02566665
OTAVA-ZINC01916611