MMsINC Database Search


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MMsINC code: MMs02901924

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

OC(=O)CCc1c2c(cccc2)c(cc1)CCC(O)=O

InChI:

InChI=1/C16H16O4/c17-15(18)9-7-11-5-6-12(8-10-16(19)20)14-4-2-1-3-13(11)14/h1-6H,7-10H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4121 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.08834	SlogP: 2.87414	Reactive groups: 0

Topological Properties
Globularity: 0.0483873	Sterimol/B1: 2.42497	Sterimol/B2: 2.74774	Sterimol/B3: 3.12247
Sterimol/B4: 7.20905	Sterimol/L: 16.6211

Surface and Volume Properties
Accessible surface: 497.683	Positive charged surface: 278.232	Negative charged surface: 210.368	Volume: 260.375
Hydrophobic surface: 301.14	Hydrophilic surface: 196.543

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules

MMs02901925
PUBCHEM-ZINC02565912