MMsINC Database Search


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MMsINC code: MMs00349257

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

OC1=C(C(=O)C)C(N(CCNCCO)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O4/c1-11-3-5-13(6-4-11)15-14(12(2)21)16(22)17(23)19(15)9-7-18-8-10-20/h3-6,15,18,20,22H,7-10H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0162 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.14038	SlogP: 0.95682	Reactive groups: 1

Topological Properties
Globularity: 0.141113	Sterimol/B1: 2.22422	Sterimol/B2: 2.94891	Sterimol/B3: 4.54486
Sterimol/B4: 9.85629	Sterimol/L: 14.3431

Surface and Volume Properties
Accessible surface: 570.536	Positive charged surface: 394.895	Negative charged surface: 175.642	Volume: 310.25
Hydrophobic surface: 382.15	Hydrophilic surface: 188.386

Pharmacophoric Properties
Hydrogen bond donors: 4	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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