MMsINC Database Search


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MMsINC code: MMs01719406

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(C(=O)c1[nH]c(C)c(C(O)C)c1C)Cc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C18H21NO5/c1-10-15(12(3)20)11(2)19-16(10)18(22)24-9-13-5-7-14(8-6-13)17(21)23-4/h5-8,12,19-20H,9H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3809 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -3.08447	SlogP: 3.19034	Reactive groups: 0

Topological Properties
Globularity: 0.0439221	Sterimol/B1: 2.21665	Sterimol/B2: 3.42017	Sterimol/B3: 3.95265
Sterimol/B4: 7.14119	Sterimol/L: 19.2271

Surface and Volume Properties
Accessible surface: 610.411	Positive charged surface: 398.565	Negative charged surface: 211.847	Volume: 319
Hydrophobic surface: 443.324	Hydrophilic surface: 167.087

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: no related molecules available.