MMsINC Database Search


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MMsINC code: MMs03159296

Type: Neutral
Formula: C₁₅H₂₁NO₅

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)NCCOC

InChI:

InChI=1/C15H21NO5/c1-18-8-7-16-14(17)6-5-11-9-12(19-2)15(21-4)13(10-11)20-3/h5-6,9-10H,7-8H2,1-4H3,(H,16,17)/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1649 kcal/mol

Physical Properties
Molecular Weight: 295.335 g/mol	logS: -2.33061	SlogP: 1.4882	Reactive groups: 0

Topological Properties
Globularity: 0.0247225	Sterimol/B1: 2.37056	Sterimol/B2: 3.85596	Sterimol/B3: 4.53662
Sterimol/B4: 6.18962	Sterimol/L: 17.3835

Surface and Volume Properties
Accessible surface: 593.153	Positive charged surface: 491.508	Negative charged surface: 101.644	Volume: 291.25
Hydrophobic surface: 515.233	Hydrophilic surface: 77.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.