MMsINC Database Search


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MMsINC code: MMs02302473

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

Oc1ccc(cc1)C1Cc2c(ccc(O)c2)C1CCC

InChI:

InChI=1/C18H20O2/c1-2-3-17-16-9-8-15(20)10-13(16)11-18(17)12-4-6-14(19)7-5-12/h4-10,17-20H,2-3,11H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8586 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.06982	SlogP: 4.32137	Reactive groups: 0

Topological Properties
Globularity: 0.132048	Sterimol/B1: 2.4316	Sterimol/B2: 3.18302	Sterimol/B3: 4.4415
Sterimol/B4: 8.07096	Sterimol/L: 14.6433

Surface and Volume Properties
Accessible surface: 509.671	Positive charged surface: 334.786	Negative charged surface: 174.885	Volume: 275.75
Hydrophobic surface: 383.481	Hydrophilic surface: 126.19

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

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.