MMsINC Database Search


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MMsINC code: MMs01846788

Type: Neutral
Formula: C₁₈H₂₅NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)CCC(CCCC)C(O)=O)cc1)CC

InChI:

InChI=1/C18H25NO5/c1-3-5-6-13(17(21)22)9-12-16(20)19-15-10-7-14(8-11-15)18(23)24-4-2/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,19,20)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7489 kcal/mol

Physical Properties
Molecular Weight: 335.4 g/mol	logS: -4.00479	SlogP: 3.473	Reactive groups: 0

Topological Properties
Globularity: 0.0270834	Sterimol/B1: 2.59322	Sterimol/B2: 3.57375	Sterimol/B3: 4.66828
Sterimol/B4: 5.99722	Sterimol/L: 21.6453

Surface and Volume Properties
Accessible surface: 653.779	Positive charged surface: 453.466	Negative charged surface: 200.313	Volume: 328.875
Hydrophobic surface: 454.537	Hydrophilic surface: 199.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01846789
IBS-ZINC02374611