MMsINC Database Search


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MMsINC code: MMs00347922

Type: Neutral
Formula: C₁₇H₁₅FO₄

SMILES:

Fc1ccc(cc1)C1CC(=O)c2c(oc(C(OC)=O)c2C)C1

InChI:

InChI=1/C17H15FO4/c1-9-15-13(19)7-11(10-3-5-12(18)6-4-10)8-14(15)22-16(9)17(20)21-2/h3-6,11H,7-8H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6957 kcal/mol

Physical Properties
Molecular Weight: 302.301 g/mol	logS: -4.20118	SlogP: 3.42639	Reactive groups: 0

Topological Properties
Globularity: 0.0582614	Sterimol/B1: 2.60881	Sterimol/B2: 3.65088	Sterimol/B3: 3.80903
Sterimol/B4: 7.1314	Sterimol/L: 16.5086

Surface and Volume Properties
Accessible surface: 523.441	Positive charged surface: 322.944	Negative charged surface: 200.497	Volume: 273.125
Hydrophobic surface: 438.574	Hydrophilic surface: 84.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.