MMsINC Database Search


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MMsINC code: MMs00003244

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(O)c2

InChI:

InChI=1/C16H17NO4/c18-13-2-1-9(6-14(13)19)5-12-11-8-16(21)15(20)7-10(11)3-4-17-12/h1-2,6-8,12,17-21H,3-5H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4715 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -1.69082	SlogP: 2.03394	Reactive groups: 0

Topological Properties
Globularity: 0.0632396	Sterimol/B1: 2.74106	Sterimol/B2: 3.2186	Sterimol/B3: 3.9416
Sterimol/B4: 6.409	Sterimol/L: 15.4739

Surface and Volume Properties
Accessible surface: 507.612	Positive charged surface: 341.871	Negative charged surface: 165.741	Volume: 265.375
Hydrophobic surface: 303.669	Hydrophilic surface: 203.943

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs00003245
ACROSORGANICS-ZINC00056584