MMsINC Database Search


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MMsINC code: MMs03387742

Type: Neutral
Formula: C₁₃H₁₄ClNO

SMILES:

Clc1cc2c(cc1)C(NC(=O)C)C(=C2)CC

InChI:

InChI=1/C13H14ClNO/c1-3-9-6-10-7-11(14)4-5-12(10)13(9)15-8(2)16/h4-7,13H,3H2,1-2H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6713 kcal/mol

Physical Properties
Molecular Weight: 235.714 g/mol	logS: -3.43305	SlogP: 3.4197	Reactive groups: 0

Topological Properties
Globularity: 0.131377	Sterimol/B1: 2.32456	Sterimol/B2: 2.34404	Sterimol/B3: 3.88475
Sterimol/B4: 8.26682	Sterimol/L: 12.7475

Surface and Volume Properties
Accessible surface: 458.303	Positive charged surface: 242.75	Negative charged surface: 215.553	Volume: 228.375
Hydrophobic surface: 394.457	Hydrophilic surface: 63.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	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: no related molecules available.