MMsINC Database Search


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MMsINC code: MMs02576588

Type: Neutral
Formula: C₂₀H₁₆ClNO₃

SMILES:

Clc1ccc(NC(=O)C(OC(=O)c2c3c(ccc2)cccc3)C)cc1

InChI:

InChI=1/C20H16ClNO3/c1-13(19(23)22-16-11-9-15(21)10-12-16)25-20(24)18-8-4-6-14-5-2-3-7-17(14)18/h2-13H,1H3,(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.772 kcal/mol

Physical Properties
Molecular Weight: 353.805 g/mol	logS: -6.70242	SlogP: 4.6772	Reactive groups: 0

Topological Properties
Globularity: 0.0439609	Sterimol/B1: 2.24138	Sterimol/B2: 2.73931	Sterimol/B3: 5.36017
Sterimol/B4: 6.8334	Sterimol/L: 19.3354

Surface and Volume Properties
Accessible surface: 608.528	Positive charged surface: 295.988	Negative charged surface: 302.968	Volume: 325.625
Hydrophobic surface: 529.91	Hydrophilic surface: 78.618

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.