MMsINC Database Search


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MMsINC code: MMs00054858

Type: Ionized
Formula: C₁₄H₉O₃-

SMILES:

O=C([O-])c1ccc(cc1)-c1ccc(cc1)C=O

InChI:

InChI=1/C14H10O3/c15-9-10-1-3-11(4-2-10)12-5-7-13(8-6-12)14(16)17/h1-9H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9309 kcal/mol

Physical Properties
Molecular Weight: 225.223 g/mol	logS: -4.04722	SlogP: 1.5296	Reactive groups: 1

Topological Properties
Globularity: 0.0330788	Sterimol/B1: 2.097	Sterimol/B2: 2.34279	Sterimol/B3: 3.14011
Sterimol/B4: 4.53105	Sterimol/L: 14.9331

Surface and Volume Properties
Accessible surface: 431.037	Positive charged surface: 204.787	Negative charged surface: 221.88	Volume: 216.125
Hydrophobic surface: 278.646	Hydrophilic surface: 152.391

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:

MMs00054857
APOLLO-ZINC02574079