MMsINC Database Search


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MMsINC code: MMs03020130

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O(C(=O)c1ccccc1)C(CN1CCCC1)C

InChI:

InChI=1/C14H19NO2/c1-12(11-15-9-5-6-10-15)17-14(16)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4779 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -2.54409	SlogP: 2.3277	Reactive groups: 0

Topological Properties
Globularity: 0.104715	Sterimol/B1: 2.11872	Sterimol/B2: 3.03248	Sterimol/B3: 3.93044
Sterimol/B4: 7.90597	Sterimol/L: 13.0489

Surface and Volume Properties
Accessible surface: 482.316	Positive charged surface: 326.729	Negative charged surface: 155.588	Volume: 246.125
Hydrophobic surface: 431.711	Hydrophilic surface: 50.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs03020131
PUBCHEM-ZINC03604856