MMsINC Database Search


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MMsINC code: MMs00690618

Type: Neutral
Formula: C₁₈H₂₅NO₃

SMILES:

O(C(=O)C(C(=O)Nc1ccccc1C)C1CCCCC1)CC

InChI:

InChI=1/C18H25NO3/c1-3-22-18(21)16(14-10-5-4-6-11-14)17(20)19-15-12-8-7-9-13(15)2/h7-9,12,14,16H,3-6,10-11H2,1-2H3,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8253 kcal/mol

Physical Properties
Molecular Weight: 303.402 g/mol	logS: -5.04057	SlogP: 3.69312	Reactive groups: 0

Topological Properties
Globularity: 0.0881125	Sterimol/B1: 2.26871	Sterimol/B2: 2.76584	Sterimol/B3: 4.44063
Sterimol/B4: 8.44048	Sterimol/L: 14.4824

Surface and Volume Properties
Accessible surface: 564.066	Positive charged surface: 391.933	Negative charged surface: 172.133	Volume: 308.5
Hydrophobic surface: 504.464	Hydrophilic surface: 59.602

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.