MMsINC Database Search


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MMsINC code: MMs03689375

Type: Neutral
Formula: C₂₀H₁₈ClNO₄

SMILES:

Clc1cc2c(OC(=O)C=C2C)cc1OCC(=O)NCCc1ccccc1

InChI:

InChI=1/C20H18ClNO4/c1-13-9-20(24)26-17-11-18(16(21)10-15(13)17)25-12-19(23)22-8-7-14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3185 kcal/mol

Physical Properties
Molecular Weight: 371.82 g/mol	logS: -5.88801	SlogP: 3.39997	Reactive groups: 0

Topological Properties
Globularity: 0.0219221	Sterimol/B1: 3.61727	Sterimol/B2: 3.61996	Sterimol/B3: 4.56241
Sterimol/B4: 6.30813	Sterimol/L: 21.1992

Surface and Volume Properties
Accessible surface: 642.687	Positive charged surface: 343.528	Negative charged surface: 299.159	Volume: 343.25
Hydrophobic surface: 521.857	Hydrophilic surface: 120.83

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.