MMsINC Database Search


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MMsINC code: MMs00049287

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C(=O)c1cc2n(ccc2cc1)C)C

InChI:

InChI=1/C11H11NO2/c1-12-6-5-8-3-4-9(7-10(8)12)11(13)14-2/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4644 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -1.95052	SlogP: 2.3241	Reactive groups: 0

Topological Properties
Globularity: 0.0136171	Sterimol/B1: 2.04781	Sterimol/B2: 2.37875	Sterimol/B3: 2.5132
Sterimol/B4: 6.68986	Sterimol/L: 13.1474

Surface and Volume Properties
Accessible surface: 401.59	Positive charged surface: 273.309	Negative charged surface: 122.716	Volume: 188
Hydrophobic surface: 342.123	Hydrophilic surface: 59.467

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.