MMsINC Database Search


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MMsINC code: MMs00795369

Type: Neutral
Formula: C₁₇H₁₅ClO₄

SMILES:

Clc1cc(cc(OC)c1OC)\C=C\1/Oc2c(cccc2)C/1O

InChI:

InChI=1/C17H15ClO4/c1-20-15-9-10(7-12(18)17(15)21-2)8-14-16(19)11-5-3-4-6-13(11)22-14/h3-9,16,19H,1-2H3/b14-8-/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.493 kcal/mol

Physical Properties
Molecular Weight: 318.756 g/mol	logS: -4.84965	SlogP: 3.9196	Reactive groups: 0

Topological Properties
Globularity: 0.0200436	Sterimol/B1: 2.12963	Sterimol/B2: 2.29853	Sterimol/B3: 3.43635
Sterimol/B4: 7.65946	Sterimol/L: 15.6695

Surface and Volume Properties
Accessible surface: 551.985	Positive charged surface: 338.069	Negative charged surface: 213.916	Volume: 289.125
Hydrophobic surface: 492.026	Hydrophilic surface: 59.959

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.