MMsINC Database Search


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MMsINC code: MMs00518187

Type: Neutral
Formula: C₁₁H₁₁NO

SMILES:

O=Cc1c2cc(ccc2n(c1)C)C

InChI:

InChI=1/C11H11NO/c1-8-3-4-11-10(5-8)9(7-13)6-12(11)2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.3792 kcal/mol

Physical Properties
Molecular Weight: 173.215 g/mol	logS: -2.04882	SlogP: 2.65842	Reactive groups: 1

Topological Properties
Globularity: 0.0216057	Sterimol/B1: 2.51206	Sterimol/B2: 2.51454	Sterimol/B3: 4.22755
Sterimol/B4: 5.32557	Sterimol/L: 10.9082

Surface and Volume Properties
Accessible surface: 380.235	Positive charged surface: 234.814	Negative charged surface: 139.513	Volume: 181.25
Hydrophobic surface: 298.931	Hydrophilic surface: 81.304

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.