MMsINC Database Search


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MMsINC code: MMs02663343

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(=O)c1ccccc1OC)C1CCCCC1O

InChI:

InChI=1/C14H18O4/c1-17-12-8-4-2-6-10(12)14(16)18-13-9-5-3-7-11(13)15/h2,4,6,8,11,13,15H,3,5,7,9H2,1H3/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.745 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.57037	SlogP: 2.1555	Reactive groups: 0

Topological Properties
Globularity: 0.0763558	Sterimol/B1: 2.51731	Sterimol/B2: 3.11671	Sterimol/B3: 3.95884
Sterimol/B4: 7.24799	Sterimol/L: 13.9805

Surface and Volume Properties
Accessible surface: 487.128	Positive charged surface: 354.943	Negative charged surface: 132.185	Volume: 246.75
Hydrophobic surface: 415.433	Hydrophilic surface: 71.695

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.