MMsINC Database Search


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MMsINC code: MMs01736901

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)CC(=O)C)c2OC

InChI:

InChI=1/C17H21NO5/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14/h7,13H,4-6,8-9H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.33 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -1.87958	SlogP: 1.98667	Reactive groups: 1

Topological Properties
Globularity: 0.38585	Sterimol/B1: 3.0918	Sterimol/B2: 3.55265	Sterimol/B3: 6.39541
Sterimol/B4: 8.18323	Sterimol/L: 12.8269

Surface and Volume Properties
Accessible surface: 538.627	Positive charged surface: 420.466	Negative charged surface: 118.161	Volume: 297.375
Hydrophobic surface: 442.154	Hydrophilic surface: 96.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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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