MMsINC Database Search


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MMsINC code: MMs01783992

Type: Neutral
Formula: C₁₈H₂₇NO₄

SMILES:

O(CCCCC(C)C)c1ccc(cc1)C(CC(=O)NC)C(O)=O

InChI:

InChI=1/C18H27NO4/c1-13(2)6-4-5-11-23-15-9-7-14(8-10-15)16(18(21)22)12-17(20)19-3/h7-10,13,16H,4-6,11-12H2,1-3H3,(H,19,20)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9623 kcal/mol

Physical Properties
Molecular Weight: 321.417 g/mol	logS: -3.98504	SlogP: 3.196	Reactive groups: 0

Topological Properties
Globularity: 0.034198	Sterimol/B1: 2.24652	Sterimol/B2: 3.0215	Sterimol/B3: 4.4918
Sterimol/B4: 6.69658	Sterimol/L: 20.7497

Surface and Volume Properties
Accessible surface: 641.413	Positive charged surface: 481.418	Negative charged surface: 159.996	Volume: 329.5
Hydrophobic surface: 473.273	Hydrophilic surface: 168.14

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

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Ions/Tautomers related molecules

MMs01783993
IBS-ZINC02097531