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MMsINC code: MMs00607277

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(Cc1cc(ccc1)C(O)=O)c1ccccc1CC=C

InChI:

InChI=1/C17H16O3/c1-2-6-14-8-3-4-10-16(14)20-12-13-7-5-9-15(11-13)17(18)19/h2-5,7-11H,1,6,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0085 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -4.33072	SlogP: 3.95867	Reactive groups: 0

Topological Properties
Globularity: 0.118094	Sterimol/B1: 2.2396	Sterimol/B2: 4.12082	Sterimol/B3: 4.18959
Sterimol/B4: 8.21142	Sterimol/L: 14.6647

Surface and Volume Properties
Accessible surface: 524.459	Positive charged surface: 304.017	Negative charged surface: 220.442	Volume: 270.375
Hydrophobic surface: 375.643	Hydrophilic surface: 148.816

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00607278
CHEMBRIDGE-ZINC00314902