MMsINC Database Search


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MMsINC code: MMs02579355

Type: Ionized
Formula: C₂₁H₁₂ClO₄-

SMILES:

Clc1cc2c(OC(=CC2=O)c2c3c(ccc2)cccc3C(=O)[O-])cc1C

InChI:

InChI=1/C21H13ClO4/c1-11-8-18-15(9-16(11)22)17(23)10-19(26-18)13-6-2-4-12-5-3-7-14(20(12)13)21(24)25/h2-10H,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1683 kcal/mol

Physical Properties
Molecular Weight: 363.776 g/mol	logS: -7.55098	SlogP: 3.78132	Reactive groups: 1

Topological Properties
Globularity: 0.136625	Sterimol/B1: 2.28677	Sterimol/B2: 3.24301	Sterimol/B3: 5.89181
Sterimol/B4: 5.95225	Sterimol/L: 15.6199

Surface and Volume Properties
Accessible surface: 557.347	Positive charged surface: 243.973	Negative charged surface: 303.155	Volume: 320.75
Hydrophobic surface: 462.324	Hydrophilic surface: 95.023

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

search links for this molecule:

Parent related molecule:

MMs02579354
OTAVA-ZINC01993790