MMsINC Database Search


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MMsINC code: MMs01494766

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)c1cc(n(C)c1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.868 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -4.90268	SlogP: 4.27184	Reactive groups: 0

Topological Properties
Globularity: 0.0584113	Sterimol/B1: 3.23884	Sterimol/B2: 3.90305	Sterimol/B3: 5.40734
Sterimol/B4: 8.60061	Sterimol/L: 16.6209

Surface and Volume Properties
Accessible surface: 662.299	Positive charged surface: 393.888	Negative charged surface: 268.411	Volume: 369.875
Hydrophobic surface: 572.642	Hydrophilic surface: 89.657

Pharmacophoric Properties
Hydrogen bond donors: 0	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.