MMsINC Database Search


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MMsINC code: MMs02855574

Type: Neutral
Formula: C₉H₁₃NO

SMILES:

ONC(Cc1ccccc1)C

InChI:

InChI=1/C9H13NO/c1-8(10-11)7-9-5-3-2-4-6-9/h2-6,8,10-11H,7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7335 kcal/mol

Physical Properties
Molecular Weight: 151.209 g/mol	logS: -1.24187	SlogP: 1.59637	Reactive groups: 0

Topological Properties
Globularity: 0.153976	Sterimol/B1: 3.12745	Sterimol/B2: 3.20065	Sterimol/B3: 3.38907
Sterimol/B4: 4.72219	Sterimol/L: 11.0871

Surface and Volume Properties
Accessible surface: 359.34	Positive charged surface: 222.775	Negative charged surface: 136.566	Volume: 164.75
Hydrophobic surface: 271.437	Hydrophilic surface: 87.903

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

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.