MMsINC Database Search


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MMsINC code: MMs02602705

Type: Ionized
Formula: C₁₉H₁₄ClO₅-

SMILES:

Clc1ccccc1C=1Oc2c(cc(cc2C)C)C(=O)C=1OCC(=O)[O-]

InChI:

InChI=1/C19H15ClO5/c1-10-7-11(2)17-13(8-10)16(23)19(24-9-15(21)22)18(25-17)12-5-3-4-6-14(12)20/h3-8H,9H2,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4534 kcal/mol

Physical Properties
Molecular Weight: 357.769 g/mol	logS: -6.25987	SlogP: 2.66724	Reactive groups: 1

Topological Properties
Globularity: 0.0791726	Sterimol/B1: 3.77179	Sterimol/B2: 4.66084	Sterimol/B3: 5.44213
Sterimol/B4: 5.80429	Sterimol/L: 14.9018

Surface and Volume Properties
Accessible surface: 561.546	Positive charged surface: 290.925	Negative charged surface: 270.621	Volume: 316.375
Hydrophobic surface: 441.594	Hydrophilic surface: 119.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02602704
OTAVA-ZINC05556462