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MMsINC code: MMs02356411

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

OC(C(c1ccccc1)c1ccccc1)(C(O)=O)C

InChI:

InChI=1/C16H16O3/c1-16(19,15(17)18)14(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,14,19H,1H3,(H,17,18)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.411 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.18288	SlogP: 2.6541	Reactive groups: 0

Topological Properties
Globularity: 0.30128	Sterimol/B1: 2.31076	Sterimol/B2: 3.32022	Sterimol/B3: 4.20925
Sterimol/B4: 6.88612	Sterimol/L: 11.6949

Surface and Volume Properties
Accessible surface: 460.678	Positive charged surface: 266.917	Negative charged surface: 193.761	Volume: 251.5
Hydrophobic surface: 349.654	Hydrophilic surface: 111.024

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

MMs02356412
NCID-ZINC01734009