MMsINC Database Search


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

MMsINC code: MMs02338136

Type: Ionized
Formula: C₁₈H₁₉O₃-

SMILES:

OC(C(=O)[O-])(c1cc(C)c(C)c(C)c1C)c1ccccc1

InChI:

InChI=1/C18H20O3/c1-11-10-16(14(4)13(3)12(11)2)18(21,17(19)20)15-8-6-5-7-9-15/h5-10,21H,1-4H3,(H,19,20)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.506 kcal/mol

Physical Properties
Molecular Weight: 283.347 g/mol	logS: -5.07577	SlogP: 2.21758	Reactive groups: 0

Topological Properties
Globularity: 0.178163	Sterimol/B1: 2.8852	Sterimol/B2: 4.07955	Sterimol/B3: 4.63931
Sterimol/B4: 6.94213	Sterimol/L: 13.4028

Surface and Volume Properties
Accessible surface: 504.956	Positive charged surface: 281.976	Negative charged surface: 222.98	Volume: 288
Hydrophobic surface: 415.807	Hydrophilic surface: 89.149

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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:

Parent related molecule:

MMs02338135
NCID-ZINC01710986