MMsINC Database Search


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MMsINC code: MMs02604486

Type: Ionized
Formula: C₁₈H₁₂ClO₆-

SMILES:

Clc1cc2c(OC(=C(OCC(=O)[O-])C2=O)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C18H13ClO6/c1-23-12-5-2-10(3-6-12)17-18(24-9-15(20)21)16(22)13-8-11(19)4-7-14(13)25-17/h2-8H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5599 kcal/mol

Physical Properties
Molecular Weight: 359.741 g/mol	logS: -5.67586	SlogP: 2.059	Reactive groups: 1

Topological Properties
Globularity: 0.0625074	Sterimol/B1: 3.31855	Sterimol/B2: 3.53955	Sterimol/B3: 4.15592
Sterimol/B4: 8.25897	Sterimol/L: 17.4515

Surface and Volume Properties
Accessible surface: 576.359	Positive charged surface: 299.87	Negative charged surface: 276.49	Volume: 307.875
Hydrophobic surface: 444.998	Hydrophilic surface: 131.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02604485
OTAVA-ZINC05607530