MMsINC Database Search


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MMsINC code: MMs02663079

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccccc1NC(=O)CCCc1ccccc1)C

InChI:

InChI=1/C18H19NO3/c1-22-18(21)15-11-5-6-12-16(15)19-17(20)13-7-10-14-8-3-2-4-9-14/h2-6,8-9,11-12H,7,10,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9355 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.19521	SlogP: 3.43457	Reactive groups: 0

Topological Properties
Globularity: 0.0432479	Sterimol/B1: 2.01319	Sterimol/B2: 3.61487	Sterimol/B3: 3.66161
Sterimol/B4: 8.60409	Sterimol/L: 17.5022

Surface and Volume Properties
Accessible surface: 585.108	Positive charged surface: 384.042	Negative charged surface: 201.065	Volume: 297.375
Hydrophobic surface: 521.067	Hydrophilic surface: 64.041

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.