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MMsINC code: MMs03172330

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

Oc1ccc(cc1)C(Cc1ccccc1C(O)=O)C

InChI:

InChI=1/C16H16O3/c1-11(12-6-8-14(17)9-7-12)10-13-4-2-3-5-15(13)16(18)19/h2-9,11,17H,10H2,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6394 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.99885	SlogP: 3.43657	Reactive groups: 0

Topological Properties
Globularity: 0.0667857	Sterimol/B1: 2.41257	Sterimol/B2: 2.65045	Sterimol/B3: 4.4438
Sterimol/B4: 6.72227	Sterimol/L: 14.9044

Surface and Volume Properties
Accessible surface: 478.753	Positive charged surface: 285.413	Negative charged surface: 193.34	Volume: 255
Hydrophobic surface: 338.375	Hydrophilic surface: 140.378

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

MMs03172331
PUBCHEM-ZINC04795602