MMsINC Database Search


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MMsINC code: MMs00800932

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

Oc1cc(ccc1C(CC(O)=O)c1ccccc1)C

InChI:

InChI=1/C16H16O3/c1-11-7-8-13(15(17)9-11)14(10-16(18)19)12-5-3-2-4-6-12/h2-9,14,17H,10H2,1H3,(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0036 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.0521	SlogP: 3.30722	Reactive groups: 0

Topological Properties
Globularity: 0.255559	Sterimol/B1: 2.54322	Sterimol/B2: 3.40346	Sterimol/B3: 4.50692
Sterimol/B4: 7.92414	Sterimol/L: 12.7685

Surface and Volume Properties
Accessible surface: 482.437	Positive charged surface: 283.621	Negative charged surface: 198.815	Volume: 254.25
Hydrophobic surface: 365.018	Hydrophilic surface: 117.419

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00800933
CHEMBRIDGE-ZINC04844525