MMsINC Database Search


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MMsINC code: MMs02675322

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1ccc(cc1)C(C(Cc1ccc(O)cc1)C)CC

InChI:

InChI=1/C18H22O2/c1-3-18(15-6-10-17(20)11-7-15)13(2)12-14-4-8-16(19)9-5-14/h4-11,13,18-20H,3,12H2,1-2H3/t13-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.5646 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -5.21316	SlogP: 4.47017	Reactive groups: 0

Topological Properties
Globularity: 0.114727	Sterimol/B1: 2.14765	Sterimol/B2: 2.9453	Sterimol/B3: 4.14274
Sterimol/B4: 7.98102	Sterimol/L: 14.0971

Surface and Volume Properties
Accessible surface: 524.13	Positive charged surface: 332.92	Negative charged surface: 191.21	Volume: 286.875
Hydrophobic surface: 384.393	Hydrophilic surface: 139.737

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.