MMsINC Database Search


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MMsINC code: MMs02119220

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C(C)(C)C)C(=O)Cn1c2c(c3c1cccc3)c(ccc2C)C

InChI:

InChI=1/C20H23NO2/c1-13-10-11-14(2)19-18(13)15-8-6-7-9-16(15)21(19)12-17(22)23-20(3,4)5/h6-11H,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9712 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -5.43966	SlogP: 5.01944	Reactive groups: 1

Topological Properties
Globularity: 0.103585	Sterimol/B1: 2.55985	Sterimol/B2: 4.73287	Sterimol/B3: 4.78543
Sterimol/B4: 7.18867	Sterimol/L: 14.6619

Surface and Volume Properties
Accessible surface: 555.729	Positive charged surface: 333.69	Negative charged surface: 211.525	Volume: 318.5
Hydrophobic surface: 491.432	Hydrophilic surface: 64.297

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.