MMsINC Database Search


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MMsINC code: MMs00946665

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O1c2c(ccc(OC)c2)C(C)=C(CCC(=O)NCCc2ccccc2OC)C1=O

InChI:

InChI=1/C23H25NO5/c1-15-18-9-8-17(27-2)14-21(18)29-23(26)19(15)10-11-22(25)24-13-12-16-6-4-5-7-20(16)28-3/h4-9,14H,10-13H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.24 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -4.97753	SlogP: 3.53537	Reactive groups: 0

Topological Properties
Globularity: 0.0243109	Sterimol/B1: 2.52253	Sterimol/B2: 3.86159	Sterimol/B3: 4.30751
Sterimol/B4: 6.48561	Sterimol/L: 22.992

Surface and Volume Properties
Accessible surface: 705.506	Positive charged surface: 475.823	Negative charged surface: 229.683	Volume: 383
Hydrophobic surface: 591.319	Hydrophilic surface: 114.187

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