MMsINC Database Search


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MMsINC code: MMs01481201

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NC1CCCC1

InChI:

InChI=1/C19H21NO3/c21-18(20-16-9-2-3-10-16)13-23-19(22)12-15-8-5-7-14-6-1-4-11-17(14)15/h1,4-8,11,16H,2-3,9-10,12-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0108 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.83445	SlogP: 2.98427	Reactive groups: 1

Topological Properties
Globularity: 0.0356192	Sterimol/B1: 2.53945	Sterimol/B2: 3.22053	Sterimol/B3: 3.67257
Sterimol/B4: 7.16254	Sterimol/L: 18.1352

Surface and Volume Properties
Accessible surface: 598.14	Positive charged surface: 385.795	Negative charged surface: 203.503	Volume: 310.375
Hydrophobic surface: 520.113	Hydrophilic surface: 78.027

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.