MMsINC Database Search


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MMsINC code: MMs02237801

Type: Neutral
Formula: C₁₉H₁₉NO₄

SMILES:

OC(=O)CCC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H19NO4/c21-17(11-12-18(22)23)16(13-14-7-3-1-4-8-14)20-19(24)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,24)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7578 kcal/mol

Physical Properties
Molecular Weight: 325.364 g/mol	logS: -3.45141	SlogP: 2.46157	Reactive groups: 1

Topological Properties
Globularity: 0.0621085	Sterimol/B1: 2.5892	Sterimol/B2: 3.28431	Sterimol/B3: 3.3113
Sterimol/B4: 9.37298	Sterimol/L: 16.5126

Surface and Volume Properties
Accessible surface: 574.671	Positive charged surface: 333.727	Negative charged surface: 240.944	Volume: 312.5
Hydrophobic surface: 427.222	Hydrophilic surface: 147.449

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02237802
NCID-ZINC01580142