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MMsINC code: MMs03105602

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O(CCc1ccccc1)c1ccc(cc1)\C=C\C(O)=O

InChI:

InChI=1/C17H16O3/c18-17(19)11-8-15-6-9-16(10-7-15)20-13-12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,18,19)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7049 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -3.73985	SlogP: 3.40587	Reactive groups: 0

Topological Properties
Globularity: 0.0395994	Sterimol/B1: 2.85509	Sterimol/B2: 3.61718	Sterimol/B3: 3.61825
Sterimol/B4: 6.63703	Sterimol/L: 17.2148

Surface and Volume Properties
Accessible surface: 542.681	Positive charged surface: 297.467	Negative charged surface: 245.214	Volume: 269.25
Hydrophobic surface: 433.195	Hydrophilic surface: 109.486

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

MMs03105603
PUBCHEM-ZINC04237761