MMsINC Database Search


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MMsINC code: MMs01620987

Type: Neutral
Formula: C₂₀H₁₈ClNO₄

SMILES:

Clc1cc(ccc1)C(NC(=O)COc1cc2OC(=O)C=C(c2cc1)C)C

InChI:

InChI=1/C20H18ClNO4/c1-12-8-20(24)26-18-10-16(6-7-17(12)18)25-11-19(23)22-13(2)14-4-3-5-15(21)9-14/h3-10,13H,11H2,1-2H3,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9624 kcal/mol

Physical Properties
Molecular Weight: 371.82 g/mol	logS: -6.15375	SlogP: 4.014	Reactive groups: 0

Topological Properties
Globularity: 0.0290521	Sterimol/B1: 3.54979	Sterimol/B2: 3.63574	Sterimol/B3: 3.70198
Sterimol/B4: 6.36985	Sterimol/L: 18.9124

Surface and Volume Properties
Accessible surface: 644.804	Positive charged surface: 325.843	Negative charged surface: 318.961	Volume: 339.875
Hydrophobic surface: 509.997	Hydrophilic surface: 134.807

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.