MMsINC Database Search


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MMsINC code: MMs02260644

Type: Neutral
Formula: C₁₄H₁₈O₃

SMILES:

O(C(=O)C(O)(C1CCCC1)c1ccccc1)C

InChI:

InChI=1/C14H18O3/c1-17-13(15)14(16,12-9-5-6-10-12)11-7-3-2-4-8-11/h2-4,7-8,12,16H,5-6,9-10H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1625 kcal/mol

Physical Properties
Molecular Weight: 234.295 g/mol	logS: -3.22322	SlogP: 2.5489	Reactive groups: 0

Topological Properties
Globularity: 0.266335	Sterimol/B1: 2.15735	Sterimol/B2: 3.10114	Sterimol/B3: 4.60471
Sterimol/B4: 7.92086	Sterimol/L: 12.0735

Surface and Volume Properties
Accessible surface: 452.034	Positive charged surface: 319.825	Negative charged surface: 132.209	Volume: 235.125
Hydrophobic surface: 402.465	Hydrophilic surface: 49.569

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

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.