MMsINC Database Search


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MMsINC code: MMs00630344

Type: Neutral
Formula: C₁₄H₂₁NO₄

SMILES:

O(C)c1cc(OC)c(OC)cc1C(=O)N(CC)CC

InChI:

InChI=1/C14H21NO4/c1-6-15(7-2)14(16)10-8-12(18-4)13(19-5)9-11(10)17-3/h8-9H,6-7H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0054 kcal/mol

Physical Properties
Molecular Weight: 267.325 g/mol	logS: -2.23058	SlogP: 2.1944	Reactive groups: 0

Topological Properties
Globularity: 0.151665	Sterimol/B1: 2.49907	Sterimol/B2: 5.72751	Sterimol/B3: 5.76359
Sterimol/B4: 6.45543	Sterimol/L: 14.2934

Surface and Volume Properties
Accessible surface: 513.17	Positive charged surface: 414.363	Negative charged surface: 98.8064	Volume: 269
Hydrophobic surface: 422.51	Hydrophilic surface: 90.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.