MMsINC Database Search


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MMsINC code: MMs00484826

Type: Neutral
Formula: C₁₆H₁₇NO₃

SMILES:

Oc1ccc(cc1)CC(N)C(OCc1ccccc1)=O

InChI:

InChI=1/C16H17NO3/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13/h1-9,15,18H,10-11,17H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4754 kcal/mol

Physical Properties
Molecular Weight: 271.316 g/mol	logS: -2.92539	SlogP: 2.27177	Reactive groups: 0

Topological Properties
Globularity: 0.0585879	Sterimol/B1: 2.86807	Sterimol/B2: 3.53649	Sterimol/B3: 3.67412
Sterimol/B4: 6.2405	Sterimol/L: 16.2538

Surface and Volume Properties
Accessible surface: 536.901	Positive charged surface: 316.593	Negative charged surface: 220.308	Volume: 267.125
Hydrophobic surface: 402.079	Hydrophilic surface: 134.822

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00484827
BACHEM-ZINC04763192