MMsINC Database Search


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

MMsINC code: MMs02638229

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O(Cc1ccccc1)c1ccc(N2CC(CC2=O)C(O)=O)cc1

InChI:

InChI=1/C18H17NO4/c20-17-10-14(18(21)22)11-19(17)15-6-8-16(9-7-15)23-12-13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7283 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -3.08234	SlogP: 2.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0344904	Sterimol/B1: 3.44751	Sterimol/B2: 3.61702	Sterimol/B3: 3.61871
Sterimol/B4: 4.69669	Sterimol/L: 19.697

Surface and Volume Properties
Accessible surface: 570.313	Positive charged surface: 331.542	Negative charged surface: 238.771	Volume: 293.375
Hydrophobic surface: 430.652	Hydrophilic surface: 139.661

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02638230
PUBCHEM-ZINC00194859