MMsINC Database Search


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MMsINC code: MMs02489466

Type: Neutral
Formula: C₁₃H₁₄O₄

SMILES:

O\1c2c(cccc2)C(O)(C)/C/1=C\C(OCC)=O

InChI:

InChI=1/C13H14O4/c1-3-16-12(14)8-11-13(2,15)9-6-4-5-7-10(9)17-11/h4-8,15H,3H2,1-2H3/b11-8+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0951 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -3.30929	SlogP: 2.045	Reactive groups: 0

Topological Properties
Globularity: 0.0364312	Sterimol/B1: 3.30196	Sterimol/B2: 3.32042	Sterimol/B3: 3.77756
Sterimol/B4: 4.10449	Sterimol/L: 15.3327

Surface and Volume Properties
Accessible surface: 447.656	Positive charged surface: 272.636	Negative charged surface: 175.02	Volume: 219.375
Hydrophobic surface: 357.261	Hydrophilic surface: 90.395

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.