MMsINC Database Search


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MMsINC code: MMs02485826

Type: Neutral
Formula: C₁₇H₁₄O₃

SMILES:

O1c2c(C(=O)c3c1cccc3)c(O)c1CCCCc1c2

InChI:

InChI=1/C17H14O3/c18-16-11-6-2-1-5-10(11)9-14-15(16)17(19)12-7-3-4-8-13(12)20-14/h3-4,7-9,18H,1-2,5-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4849 kcal/mol

Physical Properties
Molecular Weight: 266.296 g/mol	logS: -5.20748	SlogP: 3.60764	Reactive groups: 0

Topological Properties
Globularity: 0.0229153	Sterimol/B1: 2.84361	Sterimol/B2: 3.04496	Sterimol/B3: 4.01723
Sterimol/B4: 4.56705	Sterimol/L: 14.5528

Surface and Volume Properties
Accessible surface: 471.931	Positive charged surface: 302.026	Negative charged surface: 169.905	Volume: 249.125
Hydrophobic surface: 403.911	Hydrophilic surface: 68.02

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.