MMsINC Database Search


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MMsINC code: MMs02357068

Type: Neutral
Formula: C₁₄H₁₆O₄

SMILES:

O(CC)C(=O)/C(=C(\C)/c1ccccc1)/CC(O)=O

InChI:

InChI=1/C14H16O4/c1-3-18-14(17)12(9-13(15)16)10(2)11-7-5-4-6-8-11/h4-8H,3,9H2,1-2H3,(H,15,16)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3077 kcal/mol

Physical Properties
Molecular Weight: 248.278 g/mol	logS: -2.81739	SlogP: 2.4979	Reactive groups: 0

Topological Properties
Globularity: 0.140821	Sterimol/B1: 2.52688	Sterimol/B2: 3.48928	Sterimol/B3: 3.52314
Sterimol/B4: 7.61139	Sterimol/L: 12.0038

Surface and Volume Properties
Accessible surface: 482.595	Positive charged surface: 317.487	Negative charged surface: 165.109	Volume: 245.75
Hydrophobic surface: 363.183	Hydrophilic surface: 119.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02357069
NCID-ZINC01734794