MMsINC Database Search


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MMsINC code: MMs02249561

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

Oc1ccc(cc1)C1(CC(C1)(C)c1ccc(O)cc1)C

InChI:

InChI=1/C18H20O2/c1-17(13-3-7-15(19)8-4-13)11-18(2,12-17)14-5-9-16(20)10-6-14/h3-10,19-20H,11-12H2,1-2H3/t17-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.19 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.11112	SlogP: 4.1072	Reactive groups: 0

Topological Properties
Globularity: 0.107985	Sterimol/B1: 2.47818	Sterimol/B2: 2.89437	Sterimol/B3: 4.1892
Sterimol/B4: 6.05857	Sterimol/L: 15.8321

Surface and Volume Properties
Accessible surface: 498.295	Positive charged surface: 279.484	Negative charged surface: 175.754	Volume: 275.625
Hydrophobic surface: 366.31	Hydrophilic surface: 131.985

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

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.