MMsINC Database Search


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MMsINC code: MMs02334506

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

OC1(CC(CCC1=O)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C15H18O4/c1-2-19-14(17)11-8-9-13(16)15(18,10-11)12-6-4-3-5-7-12/h3-7,11,18H,2,8-10H2,1H3/t11-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0147 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -2.41341	SlogP: 2.118	Reactive groups: 0

Topological Properties
Globularity: 0.188382	Sterimol/B1: 3.17678	Sterimol/B2: 3.88889	Sterimol/B3: 4.55425
Sterimol/B4: 5.89085	Sterimol/L: 13.1466

Surface and Volume Properties
Accessible surface: 486.278	Positive charged surface: 305.628	Negative charged surface: 180.651	Volume: 252.75
Hydrophobic surface: 357.866	Hydrophilic surface: 128.412

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.