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MMsINC code: MMs02223967

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

OC(C(O)=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C14H12O3/c15-13(14(16)17)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9,13,15H,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2429 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.57812	SlogP: 2.5671	Reactive groups: 0

Topological Properties
Globularity: 0.0529076	Sterimol/B1: 3.42981	Sterimol/B2: 3.56871	Sterimol/B3: 3.60172
Sterimol/B4: 3.79345	Sterimol/L: 14.1078

Surface and Volume Properties
Accessible surface: 441.342	Positive charged surface: 212.549	Negative charged surface: 217.722	Volume: 219
Hydrophobic surface: 309.16	Hydrophilic surface: 132.182

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02223968
NCID-ZINC01561867