MMsINC Database Search


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MMsINC code: MMs00823708

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

OC(=O)CC(CC(=O)Nc1cc(ccc1)C)c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-13-6-5-9-16(10-13)19-17(20)11-15(12-18(21)22)14-7-3-2-4-8-14/h2-10,15H,11-12H2,1H3,(H,19,20)(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8492 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.5245	SlogP: 3.58212	Reactive groups: 0

Topological Properties
Globularity: 0.0934647	Sterimol/B1: 2.92243	Sterimol/B2: 3.0218	Sterimol/B3: 5.48018
Sterimol/B4: 6.19527	Sterimol/L: 16.3729

Surface and Volume Properties
Accessible surface: 557.288	Positive charged surface: 341.358	Negative charged surface: 215.93	Volume: 296
Hydrophobic surface: 437.712	Hydrophilic surface: 119.576

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00823709
CHEMBRIDGE-ZINC04993767