MMsINC Database Search


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MMsINC code: MMs02891233

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1ccc(-n2c3CC(CC(=O)c3cc2C)C)cc1

InChI:

InChI=1/C17H19NO2/c1-11-8-16-15(17(19)9-11)10-12(2)18(16)13-4-6-14(20-3)7-5-13/h4-7,10-11H,8-9H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7237 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.15035	SlogP: 3.55929	Reactive groups: 0

Topological Properties
Globularity: 0.0806255	Sterimol/B1: 2.24343	Sterimol/B2: 2.7151	Sterimol/B3: 4.11676
Sterimol/B4: 8.66955	Sterimol/L: 14.353

Surface and Volume Properties
Accessible surface: 508.506	Positive charged surface: 341.374	Negative charged surface: 167.132	Volume: 275
Hydrophobic surface: 425.316	Hydrophilic surface: 83.19

Pharmacophoric Properties
Hydrogen bond donors: 0	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.