MMsINC Database Search


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MMsINC code: MMs01796029

Type: Neutral
Formula: C₂₄H₂₃NO₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CCC(=O)NCc2ccccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4315 kcal/mol

Physical Properties
Molecular Weight: 389.451 g/mol	logS: -6.73449	SlogP: 5.10514	Reactive groups: 0

Topological Properties
Globularity: 0.0544408	Sterimol/B1: 2.62946	Sterimol/B2: 3.74806	Sterimol/B3: 4.45898
Sterimol/B4: 7.55072	Sterimol/L: 21.138

Surface and Volume Properties
Accessible surface: 686.29	Positive charged surface: 402.201	Negative charged surface: 278.284	Volume: 379.875
Hydrophobic surface: 570.656	Hydrophilic surface: 115.634

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.