MMsINC Database Search


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MMsINC code: MMs02230421

Type: Neutral
Formula: C₁₃H₁₄O₅

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)cc(OC(=O)C)c2

InChI:

InChI=1/C13H14O5/c1-7(14)17-8-4-9(15)12-10(16)6-13(2,3)18-11(12)5-8/h4-5,15H,6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2475 kcal/mol

Physical Properties
Molecular Weight: 250.25 g/mol	logS: -2.41692	SlogP: 2.0613	Reactive groups: 0

Topological Properties
Globularity: 0.0778527	Sterimol/B1: 3.03182	Sterimol/B2: 3.23093	Sterimol/B3: 3.31464
Sterimol/B4: 6.3717	Sterimol/L: 13.649

Surface and Volume Properties
Accessible surface: 459.286	Positive charged surface: 280.643	Negative charged surface: 178.644	Volume: 228.25
Hydrophobic surface: 299.82	Hydrophilic surface: 159.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.