MMsINC Database Search


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MMsINC code: MMs00006868

Type: Neutral
Formula: C₁₁H₁₃NO

SMILES:

O=C1N(CCC1)Cc1ccccc1

InChI:

InChI=1/C11H13NO/c13-11-7-4-8-12(11)9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7813 kcal/mol

Physical Properties
Molecular Weight: 175.231 g/mol	logS: -1.65755	SlogP: 2.0754	Reactive groups: 0

Topological Properties
Globularity: 0.174992	Sterimol/B1: 2.56364	Sterimol/B2: 3.60704	Sterimol/B3: 4.15445
Sterimol/B4: 4.53335	Sterimol/L: 11.2856

Surface and Volume Properties
Accessible surface: 382.776	Positive charged surface: 250.044	Negative charged surface: 132.733	Volume: 185
Hydrophobic surface: 337.713	Hydrophilic surface: 45.063

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.