MMsINC Database Search


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MMsINC code: MMs01535529

Type: Tautomer
Formula: C₁₈H₁₇NO₃

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(cccc2)c1CCC(O)=O

InChI:

InChI=1/C18H17NO3/c1-22-13-8-6-12(7-9-13)18-15(10-11-17(20)21)14-4-2-3-5-16(14)19-18/h2-9,19H,10-11H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2814 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.03313	SlogP: 3.86067	Reactive groups: 0

Topological Properties
Globularity: 0.0810151	Sterimol/B1: 2.60651	Sterimol/B2: 4.27449	Sterimol/B3: 4.27995
Sterimol/B4: 7.29201	Sterimol/L: 15.8641

Surface and Volume Properties
Accessible surface: 542.541	Positive charged surface: 338.926	Negative charged surface: 199.273	Volume: 288.125
Hydrophobic surface: 412.153	Hydrophilic surface: 130.388

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

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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Parent related molecule:

MMs01535528
ENAMINE-ZINC04218559