MMsINC Database Search


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MMsINC code: MMs00925532

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O1c2c(c3occ(c3c(c2)C)C)C(C)=C(CC(=O)NCc2ccccc2)C1=O

InChI:

InChI=1/C23H21NO4/c1-13-9-18-21(22-20(13)14(2)12-27-22)15(3)17(23(26)28-18)10-19(25)24-11-16-7-5-4-6-8-16/h4-9,12H,10-11H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1056 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -7.0131	SlogP: 4.71504	Reactive groups: 0

Topological Properties
Globularity: 0.0280248	Sterimol/B1: 2.56969	Sterimol/B2: 3.48427	Sterimol/B3: 4.05587
Sterimol/B4: 6.52012	Sterimol/L: 19.7775

Surface and Volume Properties
Accessible surface: 646.389	Positive charged surface: 375.013	Negative charged surface: 265.6	Volume: 360.75
Hydrophobic surface: 550.283	Hydrophilic surface: 96.106

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.