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MMsINC code: MMs02874183

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

OC(=O)C(=O)Cc1ccc(cc1)-c1cc(ccc1)C

InChI:

InChI=1/C16H14O3/c1-11-3-2-4-14(9-11)13-7-5-12(6-8-13)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)=76.9626 kcal/mol

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

Topological Properties
Globularity: 0.0359591	Sterimol/B1: 2.33032	Sterimol/B2: 3.14292	Sterimol/B3: 3.3229
Sterimol/B4: 6.0708	Sterimol/L: 16.1138

Surface and Volume Properties
Accessible surface: 491.054	Positive charged surface: 254.55	Negative charged surface: 225.883	Volume: 249.5
Hydrophobic surface: 357.848	Hydrophilic surface: 133.206

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

MMs02874184
PUBCHEM-ZINC02127643