MMsINC Database Search


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MMsINC code: MMs02585209

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(cc3c(occ3C)c2C)C(C)=C(CCC(=O)NCc2ccccc2)C1=O

InChI:

InChI=1/C24H23NO4/c1-14-13-28-22-16(3)23-20(11-19(14)22)15(2)18(24(27)29-23)9-10-21(26)25-12-17-7-5-4-6-8-17/h4-8,11,13H,9-10,12H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5243 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.58157	SlogP: 5.10514	Reactive groups: 0

Topological Properties
Globularity: 0.0614133	Sterimol/B1: 2.02836	Sterimol/B2: 3.7788	Sterimol/B3: 4.70384
Sterimol/B4: 8.06419	Sterimol/L: 20.0994

Surface and Volume Properties
Accessible surface: 688.756	Positive charged surface: 405.719	Negative charged surface: 277.232	Volume: 378.125
Hydrophobic surface: 582.296	Hydrophilic surface: 106.46

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.