MMsINC Database Search


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MMsINC code: MMs02338134

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

OC(C(=O)c1cc(ccc1C)C)c1cc(ccc1C)C

InChI:

InChI=1/C18H20O2/c1-11-5-7-13(3)15(9-11)17(19)18(20)16-10-12(2)6-8-14(16)4/h5-10,17,19H,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8868 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.15083	SlogP: 3.93208	Reactive groups: 0

Topological Properties
Globularity: 0.180023	Sterimol/B1: 2.47239	Sterimol/B2: 2.61142	Sterimol/B3: 6.40203
Sterimol/B4: 6.45859	Sterimol/L: 14.1906

Surface and Volume Properties
Accessible surface: 520.239	Positive charged surface: 315.563	Negative charged surface: 204.676	Volume: 284.5
Hydrophobic surface: 482.685	Hydrophilic surface: 37.554

Pharmacophoric Properties
Hydrogen bond donors: 1	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.