MMsINC Database Search


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MMsINC code: MMs01892341

Type: Ionized
Formula: C₁₀H₈ClO₃-

SMILES:

Clc1oc(cc1)\C=C\C(=C/C(=O)[O-])\C

InChI:

InChI=1/C10H9ClO3/c1-7(6-10(12)13)2-3-8-4-5-9(11)14-8/h2-6H,1H3,(H,12,13)/p-1/b3-2+,7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2784 kcal/mol

Physical Properties
Molecular Weight: 211.624 g/mol	logS: -3.75389	SlogP: 1.6424	Reactive groups: 0

Topological Properties
Globularity: 0.0136779	Sterimol/B1: 2.12271	Sterimol/B2: 2.37413	Sterimol/B3: 2.80358
Sterimol/B4: 6.09912	Sterimol/L: 13.3602

Surface and Volume Properties
Accessible surface: 418.556	Positive charged surface: 164.86	Negative charged surface: 253.696	Volume: 188.875
Hydrophobic surface: 297	Hydrophilic surface: 121.556

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

MMs01892340
IBS-ZINC04770026