MMsINC Database Search


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MMsINC code: MMs02419456

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C\C=C/CCC)c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C15H20O3/c1-3-5-6-7-12-18-14-10-8-13(9-11-14)15(16)17-4-2/h6-11H,3-5,12H2,1-2H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5221 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -4.00127	SlogP: 3.5984	Reactive groups: 0

Topological Properties
Globularity: 0.0223265	Sterimol/B1: 2.14552	Sterimol/B2: 2.69778	Sterimol/B3: 3.32212
Sterimol/B4: 7.92649	Sterimol/L: 16.5726

Surface and Volume Properties
Accessible surface: 546.838	Positive charged surface: 368.396	Negative charged surface: 178.441	Volume: 264.625
Hydrophobic surface: 424.008	Hydrophilic surface: 122.83

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.