MMsINC Database Search


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MMsINC code: MMs02676861

Type: Neutral
Formula: C₁₃H₁₂O₃

SMILES:

o1c(ccc1C)COC(=O)c1ccccc1

InChI:

InChI=1/C13H12O3/c1-10-7-8-12(16-10)9-15-13(14)11-5-3-2-4-6-11/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0386 kcal/mol

Physical Properties
Molecular Weight: 216.236 g/mol	logS: -3.59947	SlogP: 3.21142	Reactive groups: 0

Topological Properties
Globularity: 0.0538266	Sterimol/B1: 2.35254	Sterimol/B2: 3.20545	Sterimol/B3: 4.65704
Sterimol/B4: 5.26654	Sterimol/L: 14.8503

Surface and Volume Properties
Accessible surface: 463.319	Positive charged surface: 257.449	Negative charged surface: 205.87	Volume: 214.75
Hydrophobic surface: 405.444	Hydrophilic surface: 57.875

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.