MMsINC Database Search


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MMsINC code: MMs00488369

Type: Neutral
Formula: C₁₆H₂₃NO₃

SMILES:

O(C)c1cccc(OC)c1C(=O)N1CCCCC1CC

InChI:

InChI=1/C16H23NO3/c1-4-12-8-5-6-11-17(12)16(18)15-13(19-2)9-7-10-14(15)20-3/h7,9-10,12H,4-6,8,11H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7972 kcal/mol

Physical Properties
Molecular Weight: 277.364 g/mol	logS: -2.80891	SlogP: 3.1085	Reactive groups: 0

Topological Properties
Globularity: 0.234259	Sterimol/B1: 2.54948	Sterimol/B2: 4.68297	Sterimol/B3: 6.10894
Sterimol/B4: 6.89623	Sterimol/L: 12.8017

Surface and Volume Properties
Accessible surface: 518.342	Positive charged surface: 409.483	Negative charged surface: 108.859	Volume: 281.625
Hydrophobic surface: 474.573	Hydrophilic surface: 43.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.