MMsINC Database Search


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MMsINC code: MMs02791108

Type: Neutral
Formula: C₂₃H₂₅NO₆

SMILES:

O1c2cc(OCC(=O)N(CC)CC)ccc2C=C(c2cc(OC)c(OC)cc2)C1=O

InChI:

InChI=1/C23H25NO6/c1-5-24(6-2)22(25)14-29-17-9-7-16-11-18(23(26)30-20(16)13-17)15-8-10-19(27-3)21(12-15)28-4/h7-13H,5-6,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.252 kcal/mol

Physical Properties
Molecular Weight: 411.454 g/mol	logS: -5.42063	SlogP: 3.4106	Reactive groups: 0

Topological Properties
Globularity: 0.0308592	Sterimol/B1: 3.32712	Sterimol/B2: 3.37597	Sterimol/B3: 4.2033
Sterimol/B4: 6.22674	Sterimol/L: 22.4596

Surface and Volume Properties
Accessible surface: 714.366	Positive charged surface: 495.445	Negative charged surface: 218.921	Volume: 392.625
Hydrophobic surface: 563.807	Hydrophilic surface: 150.559

Pharmacophoric Properties
Hydrogen bond donors: 0	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.