MMsINC Database Search


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MMsINC code: MMs03150182

Type: Neutral
Formula: C₁₅H₂₃NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(CCC)C

InChI:

InChI=1/C15H23NO4/c1-6-7-10(2)16-15(17)11-8-12(18-3)14(20-5)13(9-11)19-4/h8-10H,6-7H2,1-5H3,(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3637 kcal/mol

Physical Properties
Molecular Weight: 281.352 g/mol	logS: -3.05356	SlogP: 2.6308	Reactive groups: 0

Topological Properties
Globularity: 0.106917	Sterimol/B1: 2.46873	Sterimol/B2: 4.28289	Sterimol/B3: 5.54649
Sterimol/B4: 6.43322	Sterimol/L: 14.806

Surface and Volume Properties
Accessible surface: 562.648	Positive charged surface: 453.405	Negative charged surface: 109.243	Volume: 287.125
Hydrophobic surface: 468.539	Hydrophilic surface: 94.109

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.