MMsINC Database Search


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MMsINC code: MMs00698052

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O1c2c(C3=C(CCC3)C1=O)c(OCCCC)cc(c2)C

InChI:

InChI=1/C17H20O3/c1-3-4-8-19-14-9-11(2)10-15-16(14)12-6-5-7-13(12)17(18)20-15/h9-10H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0999 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -5.10003	SlogP: 4.03042	Reactive groups: 0

Topological Properties
Globularity: 0.0335974	Sterimol/B1: 2.58671	Sterimol/B2: 2.90731	Sterimol/B3: 4.54409
Sterimol/B4: 7.87272	Sterimol/L: 15.157

Surface and Volume Properties
Accessible surface: 520.577	Positive charged surface: 361.623	Negative charged surface: 158.954	Volume: 274.75
Hydrophobic surface: 436.965	Hydrophilic surface: 83.612

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.