MMsINC Database Search


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MMsINC code: MMs02699137

Type: Neutral
Formula: C₁₉H₂₂O₂

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(=CC(=O)C=C1)C=C3)C

InChI:

InChI=1/C19H22O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3-4,7,9,11,14-16H,5-6,8,10H2,1-2H3/t14-,15+,16+,18+,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.015 kcal/mol

Physical Properties
Molecular Weight: 282.383 g/mol	logS: -4.25577	SlogP: 3.6394	Reactive groups: 1

Topological Properties
Globularity: 0.23151	Sterimol/B1: 2.49332	Sterimol/B2: 2.97822	Sterimol/B3: 5.23466
Sterimol/B4: 5.61107	Sterimol/L: 13.5873

Surface and Volume Properties
Accessible surface: 464.868	Positive charged surface: 282.977	Negative charged surface: 181.891	Volume: 282.625
Hydrophobic surface: 335.225	Hydrophilic surface: 129.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.