MMsINC Database Search


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MMsINC code: MMs03342997

Type: Neutral
Formula: C₁₈H₂₁NO₃

SMILES:

O(CC)c1ccc(OCC)cc1NC(=O)c1cc(ccc1)C

InChI:

InChI=1/C18H21NO3/c1-4-21-15-9-10-17(22-5-2)16(12-15)19-18(20)14-8-6-7-13(3)11-14/h6-12H,4-5H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8232 kcal/mol

Physical Properties
Molecular Weight: 299.37 g/mol	logS: -4.58397	SlogP: 4.04472	Reactive groups: 0

Topological Properties
Globularity: 0.0235133	Sterimol/B1: 2.03997	Sterimol/B2: 2.6899	Sterimol/B3: 3.03172
Sterimol/B4: 11.3426	Sterimol/L: 16.1248

Surface and Volume Properties
Accessible surface: 596.507	Positive charged surface: 392.338	Negative charged surface: 204.168	Volume: 305.125
Hydrophobic surface: 505.004	Hydrophilic surface: 91.503

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.