MMsINC Database Search


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MMsINC code: MMs02240936

Type: Ionized
Formula: C₂₁H₁₃O₄-

SMILES:

O1c2c(cccc2CC(=O)[O-])C(=O)C=C1c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H14O4/c22-18-12-19(15-9-8-13-4-1-2-5-14(13)10-15)25-21-16(11-20(23)24)6-3-7-17(18)21/h1-10,12H,11H2,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0732 kcal/mol

Physical Properties
Molecular Weight: 329.331 g/mol	logS: -6.71769	SlogP: 2.74837	Reactive groups: 1

Topological Properties
Globularity: 0.0274057	Sterimol/B1: 2.58048	Sterimol/B2: 3.06167	Sterimol/B3: 4.85293
Sterimol/B4: 6.14543	Sterimol/L: 16.1986

Surface and Volume Properties
Accessible surface: 532.697	Positive charged surface: 259.868	Negative charged surface: 263.051	Volume: 305.125
Hydrophobic surface: 417.606	Hydrophilic surface: 115.091

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:

MMs02240935
NCID-ZINC01584241