MMsINC Database Search


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MMsINC code: MMs03059598

Type: Neutral
Formula: C₁₅H₁₄FNO₂

SMILES:

Fc1ccc(cc1)C1NCCc2c1cc(O)c(O)c2

InChI:

InChI=1/C15H14FNO2/c16-11-3-1-9(2-4-11)15-12-8-14(19)13(18)7-10(12)5-6-17-15/h1-4,7-8,15,17-19H,5-6H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5002 kcal/mol

Physical Properties
Molecular Weight: 259.28 g/mol	logS: -2.64823	SlogP: 2.56747	Reactive groups: 0

Topological Properties
Globularity: 0.172552	Sterimol/B1: 2.52953	Sterimol/B2: 5.20543	Sterimol/B3: 5.20566
Sterimol/B4: 5.44765	Sterimol/L: 12.2177

Surface and Volume Properties
Accessible surface: 453.08	Positive charged surface: 278.435	Negative charged surface: 174.645	Volume: 238.625
Hydrophobic surface: 341.577	Hydrophilic surface: 111.503

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

MMs03059599
PUBCHEM-ZINC03727993