MMsINC Database Search


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MMsINC code: MMs01735840

Type: Neutral
Formula: C₁₈H₁₄ClFO₃

SMILES:

Clc1cccc(F)c1COc1cc2OC(=O)C(C)=C(c2cc1)C

InChI:

InChI=1/C18H14ClFO3/c1-10-11(2)18(21)23-17-8-12(6-7-13(10)17)22-9-14-15(19)4-3-5-16(14)20/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3664 kcal/mol

Physical Properties
Molecular Weight: 332.758 g/mol	logS: -5.9659	SlogP: 5.0369	Reactive groups: 0

Topological Properties
Globularity: 0.0455448	Sterimol/B1: 2.02766	Sterimol/B2: 3.86628	Sterimol/B3: 4.74337
Sterimol/B4: 6.49402	Sterimol/L: 17.2557

Surface and Volume Properties
Accessible surface: 551.942	Positive charged surface: 265.733	Negative charged surface: 286.209	Volume: 292.75
Hydrophobic surface: 485.058	Hydrophilic surface: 66.884

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.