MMsINC Database Search


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MMsINC code: MMs02295911

Type: Neutral
Formula: C₁₇H₂₁NO₄

SMILES:

O(C)c1ccc2c(C34CC(=O)CCC3(O)C(NCC4)C2)c1O

InChI:

InChI=1/C17H21NO4/c1-22-12-3-2-10-8-13-17(21)5-4-11(19)9-16(17,6-7-18-13)14(10)15(12)20/h2-3,13,18,20-21H,4-9H2,1H3/t13-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.035 kcal/mol

Physical Properties
Molecular Weight: 303.358 g/mol	logS: -1.40214	SlogP: 1.04067	Reactive groups: 0

Topological Properties
Globularity: 0.311769	Sterimol/B1: 3.76434	Sterimol/B2: 4.33323	Sterimol/B3: 4.81092
Sterimol/B4: 4.91029	Sterimol/L: 12.8504

Surface and Volume Properties
Accessible surface: 468.231	Positive charged surface: 353.637	Negative charged surface: 114.595	Volume: 277.5
Hydrophobic surface: 341.801	Hydrophilic surface: 126.43

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs02295912
NCID-ZINC01657837