MMsINC Database Search


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MMsINC code: MMs01432276

Type: Neutral
Formula: C₁₉H₂₇NO₃

SMILES:

O(C(=O)Cc1cc(C)c(cc1)C)CC(=O)NC1CCCCC1C

InChI:

InChI=1/C19H27NO3/c1-13-8-9-16(10-15(13)3)11-19(22)23-12-18(21)20-17-7-5-4-6-14(17)2/h8-10,14,17H,4-7,11-12H2,1-3H3,(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)=62.3038 kcal/mol

Physical Properties
Molecular Weight: 317.429 g/mol	logS: -4.6214	SlogP: 3.08401	Reactive groups: 1

Topological Properties
Globularity: 0.0337884	Sterimol/B1: 2.47676	Sterimol/B2: 3.62544	Sterimol/B3: 4.66771
Sterimol/B4: 5.04526	Sterimol/L: 19.8701

Surface and Volume Properties
Accessible surface: 631.034	Positive charged surface: 438.41	Negative charged surface: 192.624	Volume: 330.375
Hydrophobic surface: 538.391	Hydrophilic surface: 92.643

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.