MMsINC Database Search


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MMsINC code: MMs01880236

Type: Neutral
Formula: C₂₃H₂₇NO₄

SMILES:

O1c2c(cc3c(oc4CCCCc34)c2C)C(C)=C(CCC(=O)NC(C)C)C1=O

InChI:

InChI=1/C23H27NO4/c1-12(2)24-20(25)10-9-15-13(3)17-11-18-16-7-5-6-8-19(16)27-22(18)14(4)21(17)28-23(15)26/h11-12H,5-10H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4843 kcal/mol

Physical Properties
Molecular Weight: 381.472 g/mol	logS: -6.39643	SlogP: 4.61726	Reactive groups: 0

Topological Properties
Globularity: 0.0356899	Sterimol/B1: 2.2827	Sterimol/B2: 3.45558	Sterimol/B3: 4.93624
Sterimol/B4: 7.098	Sterimol/L: 20.3545

Surface and Volume Properties
Accessible surface: 676.452	Positive charged surface: 471.83	Negative charged surface: 199.085	Volume: 376.125
Hydrophobic surface: 540.455	Hydrophilic surface: 135.997

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.