MMsINC Database Search


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MMsINC code: MMs01873673

Type: Neutral
Formula: C₁₁H₁₅NO

SMILES:

OC1CC(Nc2c1cc(cc2)C)C

InChI:

InChI=1/C11H15NO/c1-7-3-4-10-9(5-7)11(13)6-8(2)12-10/h3-5,8,11-13H,6H2,1-2H3/t8-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3053 kcal/mol

Physical Properties
Molecular Weight: 177.247 g/mol	logS: -2.1041	SlogP: 2.32802	Reactive groups: 0

Topological Properties
Globularity: 0.0469995	Sterimol/B1: 2.8784	Sterimol/B2: 2.95593	Sterimol/B3: 4.34777
Sterimol/B4: 4.50546	Sterimol/L: 12.1659

Surface and Volume Properties
Accessible surface: 385.262	Positive charged surface: 259.836	Negative charged surface: 125.426	Volume: 186.75
Hydrophobic surface: 305.875	Hydrophilic surface: 79.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.