MMsINC Database Search


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MMsINC code: MMs00003242

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.891 kcal/mol

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

Topological Properties
Globularity: 0.0650565	Sterimol/B1: 2.20048	Sterimol/B2: 4.42378	Sterimol/B3: 4.50449
Sterimol/B4: 5.53598	Sterimol/L: 15.4037

Surface and Volume Properties
Accessible surface: 510.874	Positive charged surface: 343.513	Negative charged surface: 167.36	Volume: 265.5
Hydrophobic surface: 305.819	Hydrophilic surface: 205.055

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

MMs00003243
ACROSORGANICS-ZINC00056583