MMsINC Database Search


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MMsINC code: MMs00049594

Type: Neutral
Formula: C₁₄H₁₂O₃

SMILES:

O(c1cc(ccc1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C14H12O3/c1-10-5-7-12(8-6-10)17-13-4-2-3-11(9-13)14(15)16/h2-9H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4049 kcal/mol

Physical Properties
Molecular Weight: 228.247 g/mol	logS: -3.61091	SlogP: 3.48552	Reactive groups: 0

Topological Properties
Globularity: 0.111193	Sterimol/B1: 2.59827	Sterimol/B2: 2.97837	Sterimol/B3: 4.56349
Sterimol/B4: 5.24175	Sterimol/L: 13.9879

Surface and Volume Properties
Accessible surface: 450.076	Positive charged surface: 252.196	Negative charged surface: 197.88	Volume: 222.5
Hydrophobic surface: 352.242	Hydrophilic surface: 97.834

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

MMs00049595
APOLLO-ZINC01606101