MMsINC Database Search


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MMsINC code: MMs00727673

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(C(C(=O)NC(CCC)C)C)c1ccccc1

InChI:

InChI=1/C14H21NO2/c1-4-8-11(2)15-14(16)12(3)17-13-9-6-5-7-10-13/h5-7,9-12H,4,8H2,1-3H3,(H,15,16)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7759 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.30645	SlogP: 2.7587	Reactive groups: 0

Topological Properties
Globularity: 0.0863038	Sterimol/B1: 2.48184	Sterimol/B2: 3.4666	Sterimol/B3: 3.84212
Sterimol/B4: 6.96115	Sterimol/L: 15.0726

Surface and Volume Properties
Accessible surface: 510.679	Positive charged surface: 328.711	Negative charged surface: 181.968	Volume: 255.125
Hydrophobic surface: 411.231	Hydrophilic surface: 99.448

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.