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MMsINC code: MMs01714811

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(C(=O)C1CCN(CC1)CC(O)COCc1ccccc1)CC

InChI:

InChI=1/C18H27NO4/c1-2-23-18(21)16-8-10-19(11-9-16)12-17(20)14-22-13-15-6-4-3-5-7-15/h3-7,16-17,20H,2,8-14H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3117 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -2.24067	SlogP: 2.1056	Reactive groups: 0

Topological Properties
Globularity: 0.04084	Sterimol/B1: 2.24035	Sterimol/B2: 3.30842	Sterimol/B3: 3.98961
Sterimol/B4: 7.66443	Sterimol/L: 19.6264

Surface and Volume Properties
Accessible surface: 644.209	Positive charged surface: 472.101	Negative charged surface: 172.108	Volume: 328.75
Hydrophobic surface: 535.517	Hydrophilic surface: 108.692

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01714812
ENAMINE-ZINC06940316