MMsINC Database Search


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MMsINC code: MMs02830673

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C24H21NO4/c1-28-24(27)21-9-5-6-10-22(21)25-23(26)16-13-18-11-14-20(15-12-18)29-17-19-7-3-2-4-8-19/h2-16H,17H2,1H3,(H,25,26)/b16-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.629 kcal/mol

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

Topological Properties
Globularity: 0.0214078	Sterimol/B1: 2.14911	Sterimol/B2: 2.83549	Sterimol/B3: 4.01635
Sterimol/B4: 8.85923	Sterimol/L: 22.4988

Surface and Volume Properties
Accessible surface: 713.907	Positive charged surface: 423.22	Negative charged surface: 290.687	Volume: 380
Hydrophobic surface: 638.863	Hydrophilic surface: 75.044

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.