MMsINC Database Search


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MMsINC code: MMs00602800

Type: Neutral
Formula: C₁₄H₁₅NO₄

SMILES:

O1CC1COc1cc2c([nH]cc2CC(OC)=O)cc1

InChI:

InChI=1/C14H15NO4/c1-17-14(16)4-9-6-15-13-3-2-10(5-12(9)13)18-7-11-8-19-11/h2-3,5-6,11,15H,4,7-8H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9823 kcal/mol

Physical Properties
Molecular Weight: 261.277 g/mol	logS: -2.45984	SlogP: 1.66097	Reactive groups: 1

Topological Properties
Globularity: 0.0466608	Sterimol/B1: 2.22226	Sterimol/B2: 2.29314	Sterimol/B3: 4.1453
Sterimol/B4: 8.07797	Sterimol/L: 15.1826

Surface and Volume Properties
Accessible surface: 509.605	Positive charged surface: 328.911	Negative charged surface: 177.013	Volume: 247.125
Hydrophobic surface: 390.54	Hydrophilic surface: 119.065

Pharmacophoric Properties
Hydrogen bond donors: 1	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.