MMsINC Database Search


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MMsINC code: MMs02326107

Type: Neutral
Formula: C₁₃H₁₈O₅

SMILES:

o1cccc1CC(C(OCC)=O)(C(OCC)=O)C

InChI:

InChI=1/C13H18O5/c1-4-16-11(14)13(3,12(15)17-5-2)9-10-7-6-8-18-10/h6-8H,4-5,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.5127 kcal/mol

Physical Properties
Molecular Weight: 254.282 g/mol	logS: -2.60049	SlogP: 1.95457	Reactive groups: 0

Topological Properties
Globularity: 0.117855	Sterimol/B1: 2.94808	Sterimol/B2: 3.7344	Sterimol/B3: 4.1723
Sterimol/B4: 7.21621	Sterimol/L: 13.9988

Surface and Volume Properties
Accessible surface: 503.517	Positive charged surface: 330.286	Negative charged surface: 173.231	Volume: 247.25
Hydrophobic surface: 392.492	Hydrophilic surface: 111.025

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