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MMsINC code: MMs02247723

Type: Ionized
Formula: C₁₇H₁₆O₄-2

SMILES:

O=C([O-])C(C(Cc1c2c(ccc1)cccc2)C)(C(=O)[O-])C

InChI:

InChI=1/C17H18O4/c1-11(17(2,15(18)19)16(20)21)10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10H2,1-2H3,(H,18,19)(H,20,21)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7698 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -4.79906	SlogP: 0.52447	Reactive groups: 0

Topological Properties
Globularity: 0.115021	Sterimol/B1: 2.69581	Sterimol/B2: 3.71833	Sterimol/B3: 5.16009
Sterimol/B4: 6.42283	Sterimol/L: 13.5988

Surface and Volume Properties
Accessible surface: 489.069	Positive charged surface: 223.127	Negative charged surface: 256.271	Volume: 274.625
Hydrophobic surface: 331.673	Hydrophilic surface: 157.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs02247722
NCID-ZINC01593358