MMsINC Database Search


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MMsINC code: MMs00239001

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

o1c2cc(n(c2cc1)CC(OC(C)C)=O)C(OCC)=O

InChI:

InChI=1/C14H17NO5/c1-4-18-14(17)11-7-12-10(5-6-19-12)15(11)8-13(16)20-9(2)3/h5-7,9H,4,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0681 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -3.06069	SlogP: 2.629	Reactive groups: 1

Topological Properties
Globularity: 0.10355	Sterimol/B1: 2.61636	Sterimol/B2: 2.61978	Sterimol/B3: 4.07192
Sterimol/B4: 8.42855	Sterimol/L: 12.4006

Surface and Volume Properties
Accessible surface: 507.8	Positive charged surface: 311.599	Negative charged surface: 196.201	Volume: 263.875
Hydrophobic surface: 370.988	Hydrophilic surface: 136.812

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.