MMsINC Database Search


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MMsINC code: MMs01483597

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

Clc1ccc(cc1)C(OCC(=O)c1cc(OC)c(OC)cc1)=O

InChI:

InChI=1/C17H15ClO5/c1-21-15-8-5-12(9-16(15)22-2)14(19)10-23-17(20)11-3-6-13(18)7-4-11/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.758 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -4.70091	SlogP: 3.3969	Reactive groups: 0

Topological Properties
Globularity: 0.00578649	Sterimol/B1: 1.969	Sterimol/B2: 2.37304	Sterimol/B3: 2.38127
Sterimol/B4: 7.53532	Sterimol/L: 19.442

Surface and Volume Properties
Accessible surface: 591.694	Positive charged surface: 352.586	Negative charged surface: 239.107	Volume: 301.375
Hydrophobic surface: 501.02	Hydrophilic surface: 90.674

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.