MMsINC Database Search


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MMsINC code: MMs03502803

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O=C/1CCCC\C\1=C\c1ccc(cc1)C(C(O)=O)C

InChI:

InChI=1/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10-/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2028 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -3.06751	SlogP: 3.4012	Reactive groups: 1

Topological Properties
Globularity: 0.065355	Sterimol/B1: 2.31873	Sterimol/B2: 2.56618	Sterimol/B3: 4.28405
Sterimol/B4: 5.40133	Sterimol/L: 15.3778

Surface and Volume Properties
Accessible surface: 493.673	Positive charged surface: 333.327	Negative charged surface: 160.346	Volume: 256
Hydrophobic surface: 370.969	Hydrophilic surface: 122.704

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

MMs03502804
PUBCHEM-ZINC06030318