MMsINC Database Search


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MMsINC code: MMs00472861

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O(C(=O)C1CCN(CC1)C(=O)NC(Cc1ccccc1)C(OC)=O)C

InChI:

InChI=1/C18H24N2O5/c1-24-16(21)14-8-10-20(11-9-14)18(23)19-15(17(22)25-2)12-13-6-4-3-5-7-13/h3-7,14-15H,8-12H2,1-2H3,(H,19,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.8018 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -2.45291	SlogP: 1.36527	Reactive groups: 0

Topological Properties
Globularity: 0.102403	Sterimol/B1: 2.37	Sterimol/B2: 5.65052	Sterimol/B3: 6.26915
Sterimol/B4: 6.67899	Sterimol/L: 16.212

Surface and Volume Properties
Accessible surface: 621.905	Positive charged surface: 457.239	Negative charged surface: 164.667	Volume: 334.875
Hydrophobic surface: 530.974	Hydrophilic surface: 90.931

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.