MMsINC Database Search


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MMsINC code: MMs01603052

Type: Neutral
Formula: C₂₁H₁₄ClNO

SMILES:

Clc1ccc(cc1)\C=C\C(=O)c1cc2c3c([nH]c2cc1)cccc3

InChI:

InChI=1/C21H14ClNO/c22-16-9-5-14(6-10-16)7-12-21(24)15-8-11-20-18(13-15)17-3-1-2-4-19(17)23-20/h1-13,23H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9337 kcal/mol

Physical Properties
Molecular Weight: 331.802 g/mol	logS: -6.83438	SlogP: 5.8706	Reactive groups: 1

Topological Properties
Globularity: 1.77748e-07	Sterimol/B1: 2.09995	Sterimol/B2: 2.10023	Sterimol/B3: 2.54463
Sterimol/B4: 5.98416	Sterimol/L: 20.2559

Surface and Volume Properties
Accessible surface: 588.078	Positive charged surface: 245.305	Negative charged surface: 331.916	Volume: 317.125
Hydrophobic surface: 530.461	Hydrophilic surface: 57.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.