MMsINC Database Search


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MMsINC code: MMs02797737

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O1CCOc2c1cc(cc2)C(=O)C1CCN(CC1)C(=O)C1CC1

InChI:

InChI=1/C18H21NO4/c20-17(14-3-4-15-16(11-14)23-10-9-22-15)12-5-7-19(8-6-12)18(21)13-1-2-13/h3-4,11-13H,1-2,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5826 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.62369	SlogP: 2.2891	Reactive groups: 0

Topological Properties
Globularity: 0.0631521	Sterimol/B1: 2.88586	Sterimol/B2: 3.73813	Sterimol/B3: 4.57695
Sterimol/B4: 4.59187	Sterimol/L: 17.881

Surface and Volume Properties
Accessible surface: 559.548	Positive charged surface: 397.38	Negative charged surface: 162.168	Volume: 304
Hydrophobic surface: 445.025	Hydrophilic surface: 114.523

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.