MMsINC Database Search


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MMsINC code: MMs02264963

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C)c1ccc(cc1)CC(OCCCC)=O

InChI:

InChI=1/C13H18O3/c1-3-4-9-16-13(14)10-11-5-7-12(15-2)8-6-11/h5-8H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6803 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.92266	SlogP: 2.58097	Reactive groups: 1

Topological Properties
Globularity: 0.0446345	Sterimol/B1: 3.01097	Sterimol/B2: 3.15721	Sterimol/B3: 3.79073
Sterimol/B4: 4.36091	Sterimol/L: 17.5775

Surface and Volume Properties
Accessible surface: 493.054	Positive charged surface: 364.527	Negative charged surface: 128.528	Volume: 232.125
Hydrophobic surface: 427.095	Hydrophilic surface: 65.959

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.