MMsINC Database Search


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MMsINC code: MMs00417460

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

o1c2cc(n(c2cc1C)CC(OCC)=O)C(OCC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5669 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -3.04687	SlogP: 2.54892	Reactive groups: 1

Topological Properties
Globularity: 0.0634279	Sterimol/B1: 2.141	Sterimol/B2: 2.88642	Sterimol/B3: 3.3824
Sterimol/B4: 9.1267	Sterimol/L: 14.3008

Surface and Volume Properties
Accessible surface: 527.562	Positive charged surface: 343.034	Negative charged surface: 184.528	Volume: 264.625
Hydrophobic surface: 403.68	Hydrophilic surface: 123.882

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

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.