MMsINC Database Search


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MMsINC code: MMs03279325

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NCC)CCc1ccccc1

InChI:

InChI=1/C11H15NO/c1-2-12-11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7652 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -1.80161	SlogP: 1.75527	Reactive groups: 0

Topological Properties
Globularity: 0.0643237	Sterimol/B1: 2.10483	Sterimol/B2: 3.61637	Sterimol/B3: 3.62298
Sterimol/B4: 4.28108	Sterimol/L: 14.77

Surface and Volume Properties
Accessible surface: 426.743	Positive charged surface: 278.62	Negative charged surface: 148.123	Volume: 194.125
Hydrophobic surface: 354.776	Hydrophilic surface: 71.967

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.