MMsINC Database Search


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MMsINC code: MMs00482470

Type: Neutral
Formula: C₁₂H₁₅NO₃

SMILES:

OC1CC(NC1)C(OCc1ccccc1)=O

InChI:

InChI=1/C12H15NO3/c14-10-6-11(13-7-10)12(15)16-8-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9192 kcal/mol

Physical Properties
Molecular Weight: 221.256 g/mol	logS: -1.68162	SlogP: 0.719	Reactive groups: 0

Topological Properties
Globularity: 0.0674208	Sterimol/B1: 2.45025	Sterimol/B2: 3.29087	Sterimol/B3: 4.20202
Sterimol/B4: 4.2416	Sterimol/L: 14.3463

Surface and Volume Properties
Accessible surface: 466.349	Positive charged surface: 310.48	Negative charged surface: 155.869	Volume: 216.5
Hydrophobic surface: 345.693	Hydrophilic surface: 120.656

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.