MMsINC Database Search


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MMsINC code: MMs02851414

Type: Neutral
Formula: C₁₂H₁₅NO₄

SMILES:

OC1c2c(ccc(O)c2)C(NC1)C(OCC)=O

InChI:

InChI=1/C12H15NO4/c1-2-17-12(16)11-8-4-3-7(14)5-9(8)10(15)6-13-11/h3-5,10-11,13-15H,2,6H2,1H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3474 kcal/mol

Physical Properties
Molecular Weight: 237.255 g/mol	logS: -1.41867	SlogP: 0.824	Reactive groups: 0

Topological Properties
Globularity: 0.0702187	Sterimol/B1: 2.9554	Sterimol/B2: 3.39385	Sterimol/B3: 5.09971
Sterimol/B4: 5.09975	Sterimol/L: 12.3883

Surface and Volume Properties
Accessible surface: 451.089	Positive charged surface: 310.192	Negative charged surface: 140.898	Volume: 220.875
Hydrophobic surface: 274.514	Hydrophilic surface: 176.575

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.