MMsINC Database Search


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MMsINC code: MMs02694868

Type: Neutral
Formula: C₁₈H₂₇NO₃

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)CCC1CCCC1

InChI:

InChI=1/C18H27NO3/c1-21-16-9-7-15(13-17(16)22-2)11-12-19-18(20)10-8-14-5-3-4-6-14/h7,9,13-14H,3-6,8,10-12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8946 kcal/mol

Physical Properties
Molecular Weight: 305.418 g/mol	logS: -4.37643	SlogP: 3.33287	Reactive groups: 0

Topological Properties
Globularity: 0.0364549	Sterimol/B1: 2.13905	Sterimol/B2: 2.67314	Sterimol/B3: 4.43667
Sterimol/B4: 7.38172	Sterimol/L: 20.0516

Surface and Volume Properties
Accessible surface: 629.562	Positive charged surface: 506.006	Negative charged surface: 123.556	Volume: 322
Hydrophobic surface: 562.496	Hydrophilic surface: 67.066

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.