MMsINC Database Search


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MMsINC code: MMs03289670

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)NCCCCC

InChI:

InChI=1/C15H19NO3/c1-2-3-4-9-16-15(17)8-6-12-5-7-13-14(10-12)19-11-18-13/h5-8,10H,2-4,9,11H2,1H3,(H,16,17)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5728 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.55135	SlogP: 2.7349	Reactive groups: 0

Topological Properties
Globularity: 0.0097026	Sterimol/B1: 2.44443	Sterimol/B2: 2.7513	Sterimol/B3: 3.92469
Sterimol/B4: 4.08967	Sterimol/L: 20.3448

Surface and Volume Properties
Accessible surface: 546.962	Positive charged surface: 375.084	Negative charged surface: 171.878	Volume: 263.625
Hydrophobic surface: 415.326	Hydrophilic surface: 131.636

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.