MMsINC Database Search


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

MMsINC code: MMs02604612

Type: Neutral
Formula: C₁₈H₁₇NO₄

SMILES:

O1c2c(cc(cc2C)C)C(=O)c2cc(C(OCC)=O)c(nc12)C

InChI:

InChI=1/C18H17NO4/c1-5-22-18(21)12-8-14-15(20)13-7-9(2)6-10(3)16(13)23-17(14)19-11(12)4/h6-8H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2338 kcal/mol

Physical Properties
Molecular Weight: 311.337 g/mol	logS: -4.71648	SlogP: 3.52026	Reactive groups: 0

Topological Properties
Globularity: 0.0143153	Sterimol/B1: 2.37667	Sterimol/B2: 2.61333	Sterimol/B3: 2.70788
Sterimol/B4: 7.8911	Sterimol/L: 16.7683

Surface and Volume Properties
Accessible surface: 558.862	Positive charged surface: 367.012	Negative charged surface: 191.85	Volume: 294.875
Hydrophobic surface: 448.017	Hydrophilic surface: 110.845

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.