MMsINC Database Search


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MMsINC code: MMs01782722

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O1c2c(cc3c(occ3C)c2)C(C)=C(CCC(=O)Nc2ccc(cc2)C)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2167 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.95098	SlogP: 5.16104	Reactive groups: 0

Topological Properties
Globularity: 0.0277319	Sterimol/B1: 3.21032	Sterimol/B2: 3.40339	Sterimol/B3: 3.64907
Sterimol/B4: 6.08853	Sterimol/L: 21.3595

Surface and Volume Properties
Accessible surface: 658.144	Positive charged surface: 374.647	Negative charged surface: 277.686	Volume: 361.125
Hydrophobic surface: 550.046	Hydrophilic surface: 108.098

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.