MMsINC Database Search


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MMsINC code: MMs01646479

Type: Neutral
Formula: C₂₄H₁₉NO₄

SMILES:

O(Cc1ccccc1)c1cc(ccc1)C(OCC(=O)c1c2c([nH]c1)cccc2)=O

InChI:

InChI=1/C24H19NO4/c26-23(21-14-25-22-12-5-4-11-20(21)22)16-29-24(27)18-9-6-10-19(13-18)28-15-17-7-2-1-3-8-17/h1-14,25H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1187 kcal/mol

Physical Properties
Molecular Weight: 385.419 g/mol	logS: -5.97404	SlogP: 5.053	Reactive groups: 0

Topological Properties
Globularity: 0.0145716	Sterimol/B1: 3.04162	Sterimol/B2: 3.61697	Sterimol/B3: 3.62172
Sterimol/B4: 6.49218	Sterimol/L: 23.4478

Surface and Volume Properties
Accessible surface: 693.766	Positive charged surface: 373.119	Negative charged surface: 314.389	Volume: 371.75
Hydrophobic surface: 569.992	Hydrophilic surface: 123.774

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.