MMsINC Database Search


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MMsINC code: MMs01481128

Type: Neutral
Formula: C₁₉H₂₃NO₃

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)NC(CCC)C

InChI:

InChI=1/C19H23NO3/c1-3-7-14(2)20-18(21)13-23-19(22)12-16-10-6-9-15-8-4-5-11-17(15)16/h4-6,8-11,14H,3,7,12-13H2,1-2H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9859 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -5.24994	SlogP: 3.23027	Reactive groups: 1

Topological Properties
Globularity: 0.0373534	Sterimol/B1: 2.55741	Sterimol/B2: 2.75219	Sterimol/B3: 4.14426
Sterimol/B4: 7.00174	Sterimol/L: 17.5481

Surface and Volume Properties
Accessible surface: 621.84	Positive charged surface: 395.011	Negative charged surface: 217.326	Volume: 319.875
Hydrophobic surface: 507.11	Hydrophilic surface: 114.73

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.