MMsINC Database Search


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MMsINC code: MMs02447513

Type: Neutral
Formula: C₉H₁₃NO₂

SMILES:

O(C)c1ccc(cc1)C(O)CN

InChI:

InChI=1/C9H13NO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,9,11H,6,10H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8286 kcal/mol

Physical Properties
Molecular Weight: 167.208 g/mol	logS: -0.89764	SlogP: 0.7828	Reactive groups: 0

Topological Properties
Globularity: 0.065161	Sterimol/B1: 2.49898	Sterimol/B2: 2.92032	Sterimol/B3: 3.56823
Sterimol/B4: 4.59482	Sterimol/L: 13.0007

Surface and Volume Properties
Accessible surface: 378.937	Positive charged surface: 272.648	Negative charged surface: 106.289	Volume: 170.375
Hydrophobic surface: 262.633	Hydrophilic surface: 116.304

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