MMsINC Database Search


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MMsINC code: MMs02091576

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(N(CC)CC)cc2

InChI:

InChI=1/C19H18ClNO2/c1-3-21(4-2)16-10-7-14-11-17(19(22)23-18(14)12-16)13-5-8-15(20)9-6-13/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5001 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -5.86461	SlogP: 4.6458	Reactive groups: 0

Topological Properties
Globularity: 0.0513177	Sterimol/B1: 2.36982	Sterimol/B2: 2.51305	Sterimol/B3: 4.45083
Sterimol/B4: 6.43536	Sterimol/L: 17.8013

Surface and Volume Properties
Accessible surface: 579.141	Positive charged surface: 312.111	Negative charged surface: 267.03	Volume: 315.125
Hydrophobic surface: 462.974	Hydrophilic surface: 116.167

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.