MMsINC Database Search


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MMsINC code: MMs02405535

Type: Ionized
Formula: C₁₈H₁₇O₄-

SMILES:

OC1c2c(cccc2)C(C(C(=O)[O-])C1CO)c1ccccc1

InChI:

InChI=1/C18H18O4/c19-10-14-16(18(21)22)15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)17(14)20/h1-9,14-17,19-20H,10H2,(H,21,22)/p-1/t14-,15+,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8962 kcal/mol

Physical Properties
Molecular Weight: 297.33 g/mol	logS: -2.86879	SlogP: 0.9356	Reactive groups: 0

Topological Properties
Globularity: 0.226333	Sterimol/B1: 3.69373	Sterimol/B2: 3.91587	Sterimol/B3: 5.55274
Sterimol/B4: 5.71391	Sterimol/L: 12.7357

Surface and Volume Properties
Accessible surface: 499.099	Positive charged surface: 273.241	Negative charged surface: 225.859	Volume: 282.75
Hydrophobic surface: 352.785	Hydrophilic surface: 146.314

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02405534
NCID-ZINC04783067