MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02096244

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O(C)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C17H17NO4/c1-22-14-9-5-8-13(11-14)16(19)18-15(17(20)21)10-12-6-3-2-4-7-12/h2-9,11,15H,10H2,1H3,(H,18,19)(H,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3384 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.4066	SlogP: 2.12087	Reactive groups: 0

Topological Properties
Globularity: 0.103499	Sterimol/B1: 2.72754	Sterimol/B2: 4.87013	Sterimol/B3: 5.36944
Sterimol/B4: 6.43016	Sterimol/L: 14.6104

Surface and Volume Properties
Accessible surface: 546.281	Positive charged surface: 326.623	Negative charged surface: 219.658	Volume: 285.75
Hydrophobic surface: 420.818	Hydrophilic surface: 125.463

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02096245
KEYORGANICS-ZINC01385875