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COMGENEX-ZINC06775455

MMsINC code: MMs01207613

Type: Neutral
Formula: C₂₀H₂₀NO₃-

SMILES:

O(C)c1cc2c([nH]cc2C(CCc2ccccc2)CC(=O)[O-])cc1

InChI:

InChI=1/C20H21NO3/c1-24-16-9-10-19-17(12-16)18(13-21-19)15(11-20(22)23)8-7-14-5-3-2-4-6-14/h2-6,9-10,12-13,15,21H,7-8,11H2,1H3,(H,22,23)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0954 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -4.431	SlogP: 3.03287	Reactive groups: 0

Topological Properties
Globularity: 0.132081	Sterimol/B1: 3.15822	Sterimol/B2: 3.27766	Sterimol/B3: 6.30149
Sterimol/B4: 7.27606	Sterimol/L: 17.0573

Surface and Volume Properties
Accessible surface: 595.944	Positive charged surface: 357.193	Negative charged surface: 235.222	Volume: 323.25
Hydrophobic surface: 464.728	Hydrophilic surface: 131.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs01207614
COMGENEX-ZINC06775455