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MMsINC code: MMs02874929

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

OC(=O)C(=O)Cc1cc(ccc1)-c1ccccc1C

InChI:

InChI=1/C16H14O3/c1-11-5-2-3-8-14(11)13-7-4-6-12(9-13)10-15(17)16(18)19/h2-9H,10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6659 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -4.6474	SlogP: 2.85819	Reactive groups: 0

Topological Properties
Globularity: 0.0699371	Sterimol/B1: 2.4283	Sterimol/B2: 3.26709	Sterimol/B3: 3.96419
Sterimol/B4: 6.57941	Sterimol/L: 14.4961

Surface and Volume Properties
Accessible surface: 485.434	Positive charged surface: 272.561	Negative charged surface: 210.557	Volume: 248.625
Hydrophobic surface: 352.24	Hydrophilic surface: 133.194

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

MMs02874930
PUBCHEM-ZINC02135599