MMsINC Database Search


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MMsINC code: MMs00434829

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

O=C(NCCCc1ccccc1)C

InChI:

InChI=1/C11H15NO/c1-10(13)12-9-5-8-11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9051 kcal/mol

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

Topological Properties
Globularity: 0.0785795	Sterimol/B1: 2.11407	Sterimol/B2: 3.61602	Sterimol/B3: 3.62689
Sterimol/B4: 4.15961	Sterimol/L: 14.6325

Surface and Volume Properties
Accessible surface: 425.011	Positive charged surface: 268.673	Negative charged surface: 156.338	Volume: 192.875
Hydrophobic surface: 369.184	Hydrophilic surface: 55.827

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.