MMsINC Database Search


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MMsINC code: MMs02162663

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

OCc1cc2c(nc(cc2)C)cc1

InChI:

InChI=1/C11H11NO/c1-8-2-4-10-6-9(7-13)3-5-11(10)12-8/h2-6,13H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9313 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.05783	SlogP: 2.30192	Reactive groups: 0

Topological Properties
Globularity: 0.0253447	Sterimol/B1: 2.49441	Sterimol/B2: 2.76711	Sterimol/B3: 3.8161
Sterimol/B4: 4.61959	Sterimol/L: 12.6507

Surface and Volume Properties
Accessible surface: 387.237	Positive charged surface: 240.203	Negative charged surface: 141.442	Volume: 176.5
Hydrophobic surface: 305.963	Hydrophilic surface: 81.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.