MMsINC Database Search


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MMsINC code: MMs02231193

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

OC(=O)C(N)CCCc1ccccc1

InChI:

InChI=1/C11H15NO2/c12-10(11(13)14)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8,12H2,(H,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7396 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -1.8241	SlogP: 1.42117	Reactive groups: 0

Topological Properties
Globularity: 0.0706706	Sterimol/B1: 2.49194	Sterimol/B2: 3.50195	Sterimol/B3: 3.82826
Sterimol/B4: 3.8813	Sterimol/L: 13.9432

Surface and Volume Properties
Accessible surface: 428.375	Positive charged surface: 270.925	Negative charged surface: 157.451	Volume: 197.5
Hydrophobic surface: 283.877	Hydrophilic surface: 144.498

Pharmacophoric Properties
Hydrogen bond donors: 3	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.