MMsINC Database Search


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MMsINC code: MMs02830672

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=O)Nc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C24H21NO4/c1-28-24(27)20-8-5-9-21(16-20)25-23(26)15-12-18-10-13-22(14-11-18)29-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,25,26)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.511 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.0607	SlogP: 4.9705	Reactive groups: 0

Topological Properties
Globularity: 0.0184753	Sterimol/B1: 2.14044	Sterimol/B2: 3.23658	Sterimol/B3: 3.80092
Sterimol/B4: 7.41257	Sterimol/L: 24.5918

Surface and Volume Properties
Accessible surface: 717.115	Positive charged surface: 423.457	Negative charged surface: 293.657	Volume: 377.625
Hydrophobic surface: 620.763	Hydrophilic surface: 96.352

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.