MMsINC Database Search


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MMsINC code: MMs01470562

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C18H25NO3/c1-3-14-8-10-15(11-9-14)18(21)22-12-17(20)19-16-7-5-4-6-13(16)2/h8-11,13,16H,3-7,12H2,1-2H3,(H,19,20)/t13-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7138 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -4.60123	SlogP: 3.10067	Reactive groups: 0

Topological Properties
Globularity: 0.0344954	Sterimol/B1: 2.91178	Sterimol/B2: 3.12791	Sterimol/B3: 3.98202
Sterimol/B4: 5.71824	Sterimol/L: 18.991

Surface and Volume Properties
Accessible surface: 599.834	Positive charged surface: 409.78	Negative charged surface: 190.054	Volume: 314.25
Hydrophobic surface: 481.715	Hydrophilic surface: 118.119

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.