MMsINC Database Search


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MMsINC code: MMs02751800

Type: Neutral
Formula: C₁₇H₁₂O₃

SMILES:

O1c2c(cccc2)C(=O)C(C(=O)c2ccccc2)=C1C

InChI:

InChI=1/C17H12O3/c1-11-15(16(18)12-7-3-2-4-8-12)17(19)13-9-5-6-10-14(13)20-11/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0647 kcal/mol

Physical Properties
Molecular Weight: 264.28 g/mol	logS: -4.89679	SlogP: 3.4186	Reactive groups: 1

Topological Properties
Globularity: 0.113652	Sterimol/B1: 2.22584	Sterimol/B2: 3.8101	Sterimol/B3: 4.27296
Sterimol/B4: 6.78438	Sterimol/L: 14.55

Surface and Volume Properties
Accessible surface: 479.078	Positive charged surface: 239.561	Negative charged surface: 239.517	Volume: 249.75
Hydrophobic surface: 421.758	Hydrophilic surface: 57.32

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