MMsINC Database Search


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MMsINC code: MMs01243901

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H12O3/c15-14(16)12-7-4-8-13(9-12)17-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4849 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.17256	SlogP: 3.2302	Reactive groups: 0

Topological Properties
Globularity: 0.0657436	Sterimol/B1: 3.61714	Sterimol/B2: 3.61878	Sterimol/B3: 3.66977
Sterimol/B4: 5.14159	Sterimol/L: 15.3278

Surface and Volume Properties
Accessible surface: 459.795	Positive charged surface: 251.135	Negative charged surface: 208.66	Volume: 223
Hydrophobic surface: 354.884	Hydrophilic surface: 104.911

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01243902
ENAMINE-ZINC01748751