MMsINC Database Search


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MMsINC code: MMs03383279

Type: Neutral
Formula: C₁₉H₂₅NO₆

SMILES:

O(C)c1c(OC)cc(cc1OC)\C=C\C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C19H25NO6/c1-23-15-10-13(11-16(24-2)19(15)25-3)8-9-18(22)26-12-17(21)20-14-6-4-5-7-14/h8-11,14H,4-7,12H2,1-3H3,(H,20,21)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.078 kcal/mol

Physical Properties
Molecular Weight: 363.41 g/mol	logS: -3.55206	SlogP: 2.3276	Reactive groups: 0

Topological Properties
Globularity: 0.0213671	Sterimol/B1: 1.96984	Sterimol/B2: 3.48769	Sterimol/B3: 3.54128
Sterimol/B4: 8.96981	Sterimol/L: 20.8013

Surface and Volume Properties
Accessible surface: 690.874	Positive charged surface: 528.213	Negative charged surface: 162.662	Volume: 350.125
Hydrophobic surface: 581.766	Hydrophilic surface: 109.108

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.