MMsINC Database Search


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MMsINC code: MMs02837448

Type: Neutral
Formula: C₂₃H₂₉NO₅

SMILES:

O(CCC(C)C)c1ccc(cc1OC)\C=C\C(=O)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C23H29NO5/c1-16(2)12-13-29-20-9-6-17(14-21(20)27-4)7-11-23(25)24-18-8-10-19(26-3)22(15-18)28-5/h6-11,14-16H,12-13H2,1-5H3,(H,24,25)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.01 kcal/mol

Physical Properties
Molecular Weight: 399.487 g/mol	logS: -5.62163	SlogP: 4.7892	Reactive groups: 0

Topological Properties
Globularity: 0.0145833	Sterimol/B1: 2.36761	Sterimol/B2: 3.88669	Sterimol/B3: 4.35752
Sterimol/B4: 8.46832	Sterimol/L: 23.3673

Surface and Volume Properties
Accessible surface: 749.573	Positive charged surface: 555.813	Negative charged surface: 193.759	Volume: 401.75
Hydrophobic surface: 632.133	Hydrophilic surface: 117.44

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.