MMsINC Database Search


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MMsINC code: MMs02320949

Type: Neutral
Formula: C₁₉H₂₄O₂

SMILES:

O(C(=O)\C=C\c1ccccc1)C1CC2CCC1(C)C2(C)C

InChI:

InChI=1/C19H24O2/c1-18(2)15-11-12-19(18,3)16(13-15)21-17(20)10-9-14-7-5-4-6-8-14/h4-10,15-16H,11-13H2,1-3H3/b10-9+/t15-,16-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.164 kcal/mol

Physical Properties
Molecular Weight: 284.399 g/mol	logS: -5.07551	SlogP: 4.4578	Reactive groups: 0

Topological Properties
Globularity: 0.0701089	Sterimol/B1: 2.56918	Sterimol/B2: 3.72273	Sterimol/B3: 4.39714
Sterimol/B4: 5.51319	Sterimol/L: 16.4156

Surface and Volume Properties
Accessible surface: 544.427	Positive charged surface: 332.589	Negative charged surface: 211.838	Volume: 301.25
Hydrophobic surface: 469.79	Hydrophilic surface: 74.637

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.