MMsINC Database Search


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MMsINC code: MMs02306487

Type: Neutral
Formula: C₁₂H₁₄O₄

SMILES:

O1c2cc(ccc2OC1)CC(CC(O)=O)C

InChI:

InChI=1/C12H14O4/c1-8(5-12(13)14)4-9-2-3-10-11(6-9)16-7-15-10/h2-3,6,8H,4-5,7H2,1H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1489 kcal/mol

Physical Properties
Molecular Weight: 222.24 g/mol	logS: -2.28321	SlogP: 2.06857	Reactive groups: 0

Topological Properties
Globularity: 0.0827506	Sterimol/B1: 2.77663	Sterimol/B2: 2.86971	Sterimol/B3: 4.03281
Sterimol/B4: 4.67734	Sterimol/L: 14.2929

Surface and Volume Properties
Accessible surface: 428.03	Positive charged surface: 282.277	Negative charged surface: 145.753	Volume: 207.25
Hydrophobic surface: 263.828	Hydrophilic surface: 164.202

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02306488
NCID-ZINC01670459