MMsINC Database Search


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MMsINC code: MMs02940758

Type: Neutral
Formula: C₂₀H₁₈ClNO₂

SMILES:

Clc1ccc(OCC(=O)NC(C)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C20H18ClNO2/c1-14(16-7-6-15-4-2-3-5-17(15)12-16)22-20(23)13-24-19-10-8-18(21)9-11-19/h2-12,14H,13H2,1H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2765 kcal/mol

Physical Properties
Molecular Weight: 339.822 g/mol	logS: -6.31511	SlogP: 4.8449	Reactive groups: 0

Topological Properties
Globularity: 0.0504973	Sterimol/B1: 2.12699	Sterimol/B2: 2.35684	Sterimol/B3: 5.27839
Sterimol/B4: 6.56854	Sterimol/L: 19.9462

Surface and Volume Properties
Accessible surface: 624.545	Positive charged surface: 309.363	Negative charged surface: 303.11	Volume: 323.5
Hydrophobic surface: 557.332	Hydrophilic surface: 67.213

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