MMsINC Database Search


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MMsINC code: MMs00832546

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1C(c2c(cccc2)C1=O)CC(=O)c1ccc(cc1)C

InChI:

InChI=1/C17H14O3/c1-11-6-8-12(9-7-11)15(18)10-16-13-4-2-3-5-14(13)17(19)20-16/h2-9,16H,10H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6796 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -4.3441	SlogP: 3.57502	Reactive groups: 0

Topological Properties
Globularity: 0.0487967	Sterimol/B1: 3.00763	Sterimol/B2: 3.25305	Sterimol/B3: 3.7066
Sterimol/B4: 5.3656	Sterimol/L: 15.907

Surface and Volume Properties
Accessible surface: 499.42	Positive charged surface: 269.229	Negative charged surface: 230.191	Volume: 258.875
Hydrophobic surface: 405.542	Hydrophilic surface: 93.878

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.