MMsINC Database Search


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MMsINC code: MMs00587516

Type: Neutral
Formula: C₁₇H₁₆O₃

SMILES:

O1c2c(C3=C(CCCC3)C1=O)cc1c(occ1C)c2C

InChI:

InChI=1/C17H16O3/c1-9-8-19-15-10(2)16-14(7-13(9)15)11-5-3-4-6-12(11)17(18)20-16/h7-8H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5433 kcal/mol

Physical Properties
Molecular Weight: 268.312 g/mol	logS: -5.81302	SlogP: 4.29624	Reactive groups: 0

Topological Properties
Globularity: 0.0314214	Sterimol/B1: 1.969	Sterimol/B2: 2.92262	Sterimol/B3: 2.98513
Sterimol/B4: 8.13534	Sterimol/L: 13.7711

Surface and Volume Properties
Accessible surface: 481.97	Positive charged surface: 304.266	Negative charged surface: 171.898	Volume: 259.75
Hydrophobic surface: 423.825	Hydrophilic surface: 58.145

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.