MMsINC Database Search


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MMsINC code: MMs03522281

Type: Neutral
Formula: C₂₀H₁₇FO₂

SMILES:

Fc1c2c(c3c(c1)C(O)C(O)C=C3)c(c1c(cccc1)c2C)C

InChI:

InChI=1/C20H17FO2/c1-10-12-5-3-4-6-13(12)11(2)19-16(21)9-15-14(18(10)19)7-8-17(22)20(15)23/h3-9,17,20,22-23H,1-2H3/t17-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.265 kcal/mol

Physical Properties
Molecular Weight: 308.352 g/mol	logS: -6.58016	SlogP: 4.26554	Reactive groups: 0

Topological Properties
Globularity: 0.047812	Sterimol/B1: 2.23893	Sterimol/B2: 3.10895	Sterimol/B3: 3.45757
Sterimol/B4: 7.45568	Sterimol/L: 14.2739

Surface and Volume Properties
Accessible surface: 502.076	Positive charged surface: 287.838	Negative charged surface: 195.052	Volume: 287
Hydrophobic surface: 400.026	Hydrophilic surface: 102.05

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.