MMsINC Database Search


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MMsINC code: MMs03364933

Type: Ionized
Formula: C₁₄H₁₀ClFNO₄-

SMILES:

Clc1cc(F)c(Oc2ccc(OC(C(=O)[O-])C)cc2)nc1

InChI:

InChI=1/C14H11ClFNO4/c1-8(14(18)19)20-10-2-4-11(5-3-10)21-13-12(16)6-9(15)7-17-13/h2-8H,1H3,(H,18,19)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9266 kcal/mol

Physical Properties
Molecular Weight: 310.688 g/mol	logS: -3.88386	SlogP: 2.1836	Reactive groups: 0

Topological Properties
Globularity: 0.0811694	Sterimol/B1: 2.15647	Sterimol/B2: 4.12679	Sterimol/B3: 4.42049
Sterimol/B4: 5.01948	Sterimol/L: 16.5706

Surface and Volume Properties
Accessible surface: 524.212	Positive charged surface: 243.999	Negative charged surface: 280.213	Volume: 259.5
Hydrophobic surface: 401.498	Hydrophilic surface: 122.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03364932
PUBCHEM-ZINC05734680