MMsINC Database Search


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MMsINC code: MMs00051345

Type: Neutral
Formula: C₉H₁₁NO

SMILES:

[O-][n+]1c2CCCCc2ccc1

InChI:

InChI=1/C9H11NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9189 kcal/mol

Physical Properties
Molecular Weight: 149.193 g/mol	logS: -1.54884	SlogP: 1.19874	Reactive groups: 0

Topological Properties
Globularity: 0.0846019	Sterimol/B1: 2.91851	Sterimol/B2: 2.96712	Sterimol/B3: 3.26815
Sterimol/B4: 5.2406	Sterimol/L: 9.70028

Surface and Volume Properties
Accessible surface: 332.852	Positive charged surface: 199.763	Negative charged surface: 133.089	Volume: 151.375
Hydrophobic surface: 297.531	Hydrophilic surface: 35.321

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.