MMsINC Database Search


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MMsINC code: MMs03031223

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(CCC)c1ccc(cc1)C(=O)CCN1CCCC1

InChI:

InChI=1/C16H23NO2/c1-2-13-19-15-7-5-14(6-8-15)16(18)9-12-17-10-3-4-11-17/h5-8H,2-4,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0378 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.60134	SlogP: 3.144	Reactive groups: 0

Topological Properties
Globularity: 0.0226407	Sterimol/B1: 2.47352	Sterimol/B2: 3.03329	Sterimol/B3: 3.32081
Sterimol/B4: 6.86076	Sterimol/L: 18.5702

Surface and Volume Properties
Accessible surface: 559.047	Positive charged surface: 411.133	Negative charged surface: 147.914	Volume: 279.5
Hydrophobic surface: 493.197	Hydrophilic surface: 65.85

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03031224
PUBCHEM-ZINC03640839