MMsINC Database Search


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MMsINC code: MMs00459532

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O1c2c(c3c(cc2)cccc3)C(O)=C(CCCC)C1=O

InChI:

InChI=1/C17H16O3/c1-2-3-7-13-16(18)15-12-8-5-4-6-11(12)9-10-14(15)20-17(13)19/h4-6,8-10,18H,2-3,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.749 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -5.88557	SlogP: 4.2181	Reactive groups: 0

Topological Properties
Globularity: 0.0474968	Sterimol/B1: 2.11878	Sterimol/B2: 4.23741	Sterimol/B3: 4.32519
Sterimol/B4: 5.77791	Sterimol/L: 15.187

Surface and Volume Properties
Accessible surface: 486.264	Positive charged surface: 291.631	Negative charged surface: 184.741	Volume: 259.375
Hydrophobic surface: 389.388	Hydrophilic surface: 96.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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.