MMsINC Database Search


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MMsINC code: MMs00095577

Type: Neutral
Formula: C₁₄H₁₃ClN₂O₂

SMILES:

Clc1cc(C(=O)Nc2nccc(c2)C)c(OC)cc1

InChI:

InChI=1/C14H13ClN2O2/c1-9-5-6-16-13(7-9)17-14(18)11-8-10(15)3-4-12(11)19-2/h3-8H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0968 kcal/mol

Physical Properties
Molecular Weight: 276.723 g/mol	logS: -3.66658	SlogP: 3.30432	Reactive groups: 0

Topological Properties
Globularity: 0.00743151	Sterimol/B1: 2.40574	Sterimol/B2: 2.52902	Sterimol/B3: 5.37927
Sterimol/B4: 5.79741	Sterimol/L: 14.5622

Surface and Volume Properties
Accessible surface: 502.801	Positive charged surface: 306.101	Negative charged surface: 196.7	Volume: 251.75
Hydrophobic surface: 450.333	Hydrophilic surface: 52.468

Pharmacophoric Properties
Hydrogen bond donors: 1	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.