MMsINC Database Search


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MMsINC code: MMs02693011

Type: Neutral
Formula: C₁₅H₁₀ClNO₂

SMILES:

Clc1ccc(cc1)/C(=C\c1cc(O)c(O)cc1)/C#N

InChI:

InChI=1/C15H10ClNO2/c16-13-4-2-11(3-5-13)12(9-17)7-10-1-6-14(18)15(19)8-10/h1-8,18-19H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8408 kcal/mol

Physical Properties
Molecular Weight: 271.703 g/mol	logS: -4.02951	SlogP: 3.81538	Reactive groups: 0

Topological Properties
Globularity: 0.0805306	Sterimol/B1: 2.48993	Sterimol/B2: 4.13358	Sterimol/B3: 4.22953
Sterimol/B4: 5.0661	Sterimol/L: 16.1114

Surface and Volume Properties
Accessible surface: 488.342	Positive charged surface: 229.509	Negative charged surface: 258.833	Volume: 246.5
Hydrophobic surface: 335.621	Hydrophilic surface: 152.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.