MMsINC Database Search


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MMsINC code: MMs01445776

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

O(C(=O)c1cc(C)c(cc1)C)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C19H19NO4/c1-12-4-5-16(10-13(12)2)19(23)24-11-18(22)20-17-8-6-15(7-9-17)14(3)21/h4-10H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.932 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -5.02315	SlogP: 3.30154	Reactive groups: 0

Topological Properties
Globularity: 0.0114806	Sterimol/B1: 2.29183	Sterimol/B2: 2.41216	Sterimol/B3: 3.07736
Sterimol/B4: 6.46508	Sterimol/L: 19.5623

Surface and Volume Properties
Accessible surface: 612.172	Positive charged surface: 354.322	Negative charged surface: 257.849	Volume: 316.625
Hydrophobic surface: 485.047	Hydrophilic surface: 127.125

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.