MMsINC Database Search


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MMsINC code: MMs00013993

Type: Neutral
Formula: C₁₁H₁₅NO₂

SMILES:

O(C(=O)c1ccccc1N(C)C)CC

InChI:

InChI=1/C11H15NO2/c1-4-14-11(13)9-7-5-6-8-10(9)12(2)3/h5-8H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.363 kcal/mol

Physical Properties
Molecular Weight: 193.246 g/mol	logS: -2.02123	SlogP: 1.9293	Reactive groups: 0

Topological Properties
Globularity: 0.0894637	Sterimol/B1: 3.56973	Sterimol/B2: 3.57835	Sterimol/B3: 4.12238
Sterimol/B4: 5.51823	Sterimol/L: 11.9924

Surface and Volume Properties
Accessible surface: 426.219	Positive charged surface: 323.57	Negative charged surface: 102.649	Volume: 203.5
Hydrophobic surface: 376.32	Hydrophilic surface: 49.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.