MMsINC Database Search


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

MMsINC code: MMs00932671

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1C(Cc2c(cc(cc2)C)C1=O)C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C18H15NO5/c1-10-2-3-12-9-15(24-18(23)14(12)8-10)16(20)19-13-6-4-11(5-7-13)17(21)22/h2-8,15H,9H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4522 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -4.39023	SlogP: 2.41339	Reactive groups: 0

Topological Properties
Globularity: 0.0423332	Sterimol/B1: 3.05449	Sterimol/B2: 3.63602	Sterimol/B3: 3.94475
Sterimol/B4: 4.89438	Sterimol/L: 18.8181

Surface and Volume Properties
Accessible surface: 565.598	Positive charged surface: 314.654	Negative charged surface: 250.945	Volume: 295.75
Hydrophobic surface: 368.195	Hydrophilic surface: 197.403

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

MMs00932672
CHEMDIV-ZINC04248132