MMsINC Database Search


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MMsINC code: MMs02177988

Type: Neutral
Formula: C₁₄H₁₈O₄

SMILES:

O(C(=O)C)CCc1ccc(cc1)CCOC(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8395 kcal/mol

Physical Properties
Molecular Weight: 250.294 g/mol	logS: -2.286	SlogP: 1.89774	Reactive groups: 0

Topological Properties
Globularity: 0.0324352	Sterimol/B1: 3.39879	Sterimol/B2: 3.42501	Sterimol/B3: 3.61759
Sterimol/B4: 3.61911	Sterimol/L: 19.0964

Surface and Volume Properties
Accessible surface: 531.309	Positive charged surface: 337.599	Negative charged surface: 193.71	Volume: 255.125
Hydrophobic surface: 438.078	Hydrophilic surface: 93.231

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.