MMsINC Database Search


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MMsINC code: MMs00043821

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(Nc1ccc(cc1)CCC)C

InChI:

InChI=1/C11H15NO/c1-3-4-10-5-7-11(8-6-10)12-9(2)13/h5-8H,3-4H2,1-2H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8628 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -3.09869	SlogP: 2.59747	Reactive groups: 0

Topological Properties
Globularity: 0.0382878	Sterimol/B1: 2.43126	Sterimol/B2: 3.17468	Sterimol/B3: 3.26161
Sterimol/B4: 4.22036	Sterimol/L: 14.2529

Surface and Volume Properties
Accessible surface: 418.963	Positive charged surface: 272.454	Negative charged surface: 146.509	Volume: 192.75
Hydrophobic surface: 343.823	Hydrophilic surface: 75.14

Pharmacophoric Properties
Hydrogen bond donors: 1	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.