MMsINC Database Search


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MMsINC code: MMs02253344

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(=O)Cc1ccccc1CCCC(OC)=O)C

InChI:

InChI=1/C14H18O4/c1-17-13(15)9-5-8-11-6-3-4-7-12(11)10-14(16)18-2/h3-4,6-7H,5,8-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3268 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.66842	SlogP: 1.89774	Reactive groups: 1

Topological Properties
Globularity: 0.105106	Sterimol/B1: 3.04371	Sterimol/B2: 4.09879	Sterimol/B3: 6.00689
Sterimol/B4: 6.15548	Sterimol/L: 13.7608

Surface and Volume Properties
Accessible surface: 514.102	Positive charged surface: 373.916	Negative charged surface: 140.186	Volume: 251.625
Hydrophobic surface: 436.875	Hydrophilic surface: 77.227

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.