MMsINC Database Search


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MMsINC code: MMs03192813

Type: Neutral
Formula: C₁₅H₂₀O₃

SMILES:

O(C)c1ccc(cc1O)\C=C(\CCCCC)/C=O

InChI:

InChI=1/C15H20O3/c1-3-4-5-6-13(11-16)9-12-7-8-15(18-2)14(17)10-12/h7-11,17H,3-6H2,1-2H3/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6569 kcal/mol

Physical Properties
Molecular Weight: 248.322 g/mol	logS: -3.66307	SlogP: 3.5634	Reactive groups: 1

Topological Properties
Globularity: 0.0598974	Sterimol/B1: 2.98177	Sterimol/B2: 3.02854	Sterimol/B3: 3.05865
Sterimol/B4: 8.80168	Sterimol/L: 12.9636

Surface and Volume Properties
Accessible surface: 499.135	Positive charged surface: 358.035	Negative charged surface: 141.1	Volume: 258.125
Hydrophobic surface: 361.936	Hydrophilic surface: 137.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.