MMsINC Database Search


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MMsINC code: MMs01295111

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC(=O)N(Cc1ccccc1)c1ccccc1C(O)=O)c1ccccc1C

InChI:

InChI=1/C23H21NO4/c1-17-9-5-8-14-21(17)28-16-22(25)24(15-18-10-3-2-4-11-18)20-13-7-6-12-19(20)23(26)27/h2-14H,15-16H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.897 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.22347	SlogP: 4.57182	Reactive groups: 0

Topological Properties
Globularity: 0.145858	Sterimol/B1: 3.02915	Sterimol/B2: 3.66307	Sterimol/B3: 5.06689
Sterimol/B4: 9.19907	Sterimol/L: 15.4183

Surface and Volume Properties
Accessible surface: 619.655	Positive charged surface: 368.717	Negative charged surface: 250.939	Volume: 363.75
Hydrophobic surface: 541.457	Hydrophilic surface: 78.198

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.