MMsINC Database Search


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MMsINC code: MMs02697779

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NCC)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3209 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.80606	SlogP: 2.05314	Reactive groups: 0

Topological Properties
Globularity: 0.0243251	Sterimol/B1: 2.47395	Sterimol/B2: 2.54721	Sterimol/B3: 3.17589
Sterimol/B4: 5.57786	Sterimol/L: 13.4404

Surface and Volume Properties
Accessible surface: 403.715	Positive charged surface: 269.672	Negative charged surface: 134.042	Volume: 191.625
Hydrophobic surface: 349.19	Hydrophilic surface: 54.525

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.