MMsINC Database Search


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MMsINC code: MMs02819714

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

Oc1cc2cc(CO)c(nc2cc1)C

InChI:

InChI=1/C11H11NO2/c1-7-9(6-13)4-8-5-10(14)2-3-11(8)12-7/h2-5,13-14H,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4037 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.69588	SlogP: 2.00752	Reactive groups: 0

Topological Properties
Globularity: 0.0198479	Sterimol/B1: 2.34171	Sterimol/B2: 2.41868	Sterimol/B3: 2.50086
Sterimol/B4: 6.09225	Sterimol/L: 11.1417

Surface and Volume Properties
Accessible surface: 387.551	Positive charged surface: 244.496	Negative charged surface: 137.463	Volume: 183.5
Hydrophobic surface: 265.384	Hydrophilic surface: 122.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.