MMsINC Database Search


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MMsINC code: MMs02214721

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C(=O)Cc1c2c([nH]c1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3278 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.11798	SlogP: 1.88337	Reactive groups: 1

Topological Properties
Globularity: 0.0881014	Sterimol/B1: 2.24853	Sterimol/B2: 3.75004	Sterimol/B3: 4.11663
Sterimol/B4: 5.28103	Sterimol/L: 12.7279

Surface and Volume Properties
Accessible surface: 397.923	Positive charged surface: 264.296	Negative charged surface: 129.833	Volume: 186.75
Hydrophobic surface: 315.859	Hydrophilic surface: 82.064

Pharmacophoric Properties
Hydrogen bond donors: 1	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.