MMsINC Database Search


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MMsINC code: MMs00556083

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

O(C(=O)N1CC1c1ccccc1)C

InChI:

InChI=1/C10H11NO2/c1-13-10(12)11-7-9(11)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3/t9-,11?/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8764 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.65068	SlogP: 1.9052	Reactive groups: 1

Topological Properties
Globularity: 0.0536594	Sterimol/B1: 3.14861	Sterimol/B2: 3.23487	Sterimol/B3: 3.52168
Sterimol/B4: 5.16145	Sterimol/L: 12.8768

Surface and Volume Properties
Accessible surface: 394.919	Positive charged surface: 257.599	Negative charged surface: 137.32	Volume: 178.625
Hydrophobic surface: 350.379	Hydrophilic surface: 44.54

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.