MMsINC Database Search


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MMsINC code: MMs02247722

Type: Neutral
Formula: C₁₇H₁₈O₄

SMILES:

OC(=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)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5584 kcal/mol

Physical Properties
Molecular Weight: 286.327 g/mol	logS: -4.27816	SlogP: 3.19387	Reactive groups: 0

Topological Properties
Globularity: 0.118905	Sterimol/B1: 2.91888	Sterimol/B2: 3.6733	Sterimol/B3: 4.88569
Sterimol/B4: 6.38922	Sterimol/L: 13.1728

Surface and Volume Properties
Accessible surface: 490.572	Positive charged surface: 266.18	Negative charged surface: 214.766	Volume: 273.5
Hydrophobic surface: 315.162	Hydrophilic surface: 175.41

Pharmacophoric Properties
Hydrogen bond donors: 4	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

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Ions/Tautomers related molecules

MMs02247723
NCID-ZINC01593358