MMsINC Database Search


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MMsINC code: MMs02625277

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

Oc1cc2c(cc1O)CCNC2Cc1ccc(O)cc1

InChI:

InChI=1/C16H17NO3/c18-12-3-1-10(2-4-12)7-14-13-9-16(20)15(19)8-11(13)5-6-17-14/h1-4,8-9,14,17-20H,5-7H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0562 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.05277	SlogP: 2.32834	Reactive groups: 0

Topological Properties
Globularity: 0.0637689	Sterimol/B1: 2.24002	Sterimol/B2: 4.33903	Sterimol/B3: 4.65462
Sterimol/B4: 5.18917	Sterimol/L: 15.4385

Surface and Volume Properties
Accessible surface: 496.335	Positive charged surface: 329.507	Negative charged surface: 166.828	Volume: 258.75
Hydrophobic surface: 337.315	Hydrophilic surface: 159.02

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02625278
PUBCHEM-ZINC00000857