MMsINC Database Search


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MMsINC code: MMs00003844

Type: Neutral
Formula: C₁₁H₁₁NO₂

SMILES:

O(C(=O)c1[nH]c2c(c1)cccc2)CC

InChI:

InChI=1/C11H11NO2/c1-2-14-11(13)10-7-8-5-3-4-6-9(8)12-10/h3-7,12H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1197 kcal/mol

Physical Properties
Molecular Weight: 189.214 g/mol	logS: -2.53664	SlogP: 2.3446	Reactive groups: 0

Topological Properties
Globularity: 0.0106318	Sterimol/B1: 2.37494	Sterimol/B2: 2.37601	Sterimol/B3: 3.2374
Sterimol/B4: 4.91742	Sterimol/L: 14.2574

Surface and Volume Properties
Accessible surface: 408.994	Positive charged surface: 243.804	Negative charged surface: 159.777	Volume: 188.625
Hydrophobic surface: 315.885	Hydrophilic surface: 93.109

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.