MMsINC Database Search


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MMsINC code: MMs02258089

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)CCNCc1ccccc1)C

InChI:

InChI=1/C11H15NO2/c1-14-11(13)7-8-12-9-10-5-3-2-4-6-10/h2-6,12H,7-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.8161 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.41547	SlogP: 1.6057	Reactive groups: 1

Topological Properties
Globularity: 0.0476368	Sterimol/B1: 2.45789	Sterimol/B2: 3.51348	Sterimol/B3: 3.6197
Sterimol/B4: 3.65324	Sterimol/L: 15.7879

Surface and Volume Properties
Accessible surface: 446.765	Positive charged surface: 317.419	Negative charged surface: 129.346	Volume: 203.25
Hydrophobic surface: 380.17	Hydrophilic surface: 66.595

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02258090
NCID-ZINC01605967