MMsINC Database Search


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MMsINC code: MMs02960048

Type: Neutral
Formula: C₁₂H₁₄FNO₃

SMILES:

Fc1ccc(cc1)C(=O)CCNC(C(O)=O)C

InChI:

InChI=1/C12H14FNO3/c1-8(12(16)17)14-7-6-11(15)9-2-4-10(13)5-3-9/h2-5,8,14H,6-7H2,1H3,(H,16,17)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6607 kcal/mol

Physical Properties
Molecular Weight: 239.246 g/mol	logS: -1.95668	SlogP: 1.4612	Reactive groups: 0

Topological Properties
Globularity: 0.0374764	Sterimol/B1: 2.2993	Sterimol/B2: 2.8175	Sterimol/B3: 3.85459
Sterimol/B4: 4.80547	Sterimol/L: 15.9067

Surface and Volume Properties
Accessible surface: 463.683	Positive charged surface: 266.519	Negative charged surface: 197.164	Volume: 221.625
Hydrophobic surface: 304.154	Hydrophilic surface: 159.529

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.