MMsINC Database Search


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MMsINC code: MMs01411385

Type: Neutral
Formula: C₁₉H₂₇NO₃

SMILES:

O(C(=O)c1ccc(cc1)C(C)C)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)19(22)23-12-18(21)20-17-7-5-4-6-14(17)3/h8-11,13-14,17H,4-7,12H2,1-3H3,(H,20,21)/t14-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9279 kcal/mol

Physical Properties
Molecular Weight: 317.429 g/mol	logS: -5.11645	SlogP: 3.6617	Reactive groups: 0

Topological Properties
Globularity: 0.0563219	Sterimol/B1: 2.42554	Sterimol/B2: 2.74959	Sterimol/B3: 5.31586
Sterimol/B4: 5.53434	Sterimol/L: 18.2837

Surface and Volume Properties
Accessible surface: 612.581	Positive charged surface: 423.197	Negative charged surface: 189.384	Volume: 332
Hydrophobic surface: 485.363	Hydrophilic surface: 127.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.