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MMsINC code: MMs03023551

Type: Neutral
Formula: C₁₆H₁₄O₃

SMILES:

OC(=O)C(C)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C16H14O3/c1-11(16(18)19)12-7-9-14(10-8-12)15(17)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1164 kcal/mol

Physical Properties
Molecular Weight: 254.285 g/mol	logS: -3.69033	SlogP: 3.1057	Reactive groups: 0

Topological Properties
Globularity: 0.0556836	Sterimol/B1: 2.04575	Sterimol/B2: 4.24584	Sterimol/B3: 4.38614
Sterimol/B4: 4.42222	Sterimol/L: 14.602

Surface and Volume Properties
Accessible surface: 477.946	Positive charged surface: 267.088	Negative charged surface: 210.858	Volume: 247.25
Hydrophobic surface: 339.147	Hydrophilic surface: 138.799

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03023552
PUBCHEM-ZINC03617636