MMsINC Database Search


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MMsINC code: MMs02693033

Type: Neutral
Formula: C₁₆H₁₂ClNO

SMILES:

Clc1ccc(cc1)/C(=C/c1cc(ccc1O)C)/C#N

InChI:

InChI=1/C16H12ClNO/c1-11-2-7-16(19)13(8-11)9-14(10-18)12-3-5-15(17)6-4-12/h2-9,19H,1H3/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9822 kcal/mol

Physical Properties
Molecular Weight: 269.731 g/mol	logS: -4.86538	SlogP: 4.4182	Reactive groups: 0

Topological Properties
Globularity: 0.0835525	Sterimol/B1: 2.2059	Sterimol/B2: 3.69308	Sterimol/B3: 3.83775
Sterimol/B4: 6.83278	Sterimol/L: 15.5377

Surface and Volume Properties
Accessible surface: 491.718	Positive charged surface: 238.055	Negative charged surface: 253.663	Volume: 258.625
Hydrophobic surface: 397.137	Hydrophilic surface: 94.581

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.