MMsINC Database Search


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MMsINC code: MMs00598246

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O=C1c2c([nH]c(C(OC)=O)c2C)CC(C)C1C(OC)=O

InChI:

InChI=1/C14H17NO5/c1-6-5-8-10(12(16)9(6)13(17)19-3)7(2)11(15-8)14(18)20-4/h6,9,15H,5H2,1-4H3/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0982 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.04656	SlogP: 1.27379	Reactive groups: 0

Topological Properties
Globularity: 0.0537987	Sterimol/B1: 1.99219	Sterimol/B2: 3.16323	Sterimol/B3: 3.50046
Sterimol/B4: 7.03517	Sterimol/L: 15.9328

Surface and Volume Properties
Accessible surface: 499.892	Positive charged surface: 380.655	Negative charged surface: 119.237	Volume: 257.875
Hydrophobic surface: 362.683	Hydrophilic surface: 137.209

Pharmacophoric Properties
Hydrogen bond donors: 1	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.