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MMsINC code: MMs02486117

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

OC(=O)\C(=C(\CO)/c1ccccc1)\c1ccccc1

InChI:

InChI=1/C16H14O3/c17-11-14(12-7-3-1-4-8-12)15(16(18)19)13-9-5-2-6-10-13/h1-10,17H,11H2,(H,18,19)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6619 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.44464	SlogP: 2.6743	Reactive groups: 0

Topological Properties
Globularity: 0.281675	Sterimol/B1: 2.54017	Sterimol/B2: 3.4405	Sterimol/B3: 4.14508
Sterimol/B4: 8.80159	Sterimol/L: 10.648

Surface and Volume Properties
Accessible surface: 463.251	Positive charged surface: 293.219	Negative charged surface: 170.032	Volume: 250.25
Hydrophobic surface: 329.419	Hydrophilic surface: 133.832

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02486118
NCID-ZINC05699135