MMsINC Database Search


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MMsINC code: MMs02524210

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O1CCCC1CNC(=O)CCCOc1ccccc1

InChI:

InChI=1/C15H21NO3/c17-15(16-12-14-8-4-10-19-14)9-5-11-18-13-6-2-1-3-7-13/h1-3,6-7,14H,4-5,8-12H2,(H,16,17)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6131 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.38654	SlogP: 2.1408	Reactive groups: 0

Topological Properties
Globularity: 0.0192828	Sterimol/B1: 3.08069	Sterimol/B2: 3.08777	Sterimol/B3: 3.32976
Sterimol/B4: 4.43987	Sterimol/L: 19.3925

Surface and Volume Properties
Accessible surface: 558.658	Positive charged surface: 399.654	Negative charged surface: 159.005	Volume: 269.625
Hydrophobic surface: 494.96	Hydrophilic surface: 63.698

Pharmacophoric Properties
Hydrogen bond donors: 1	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.