MMsINC Database Search


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MMsINC code: MMs03547420

Type: Neutral
Formula: C₁₈H₁₆O₂

SMILES:

OC1CCc2c(cc3c4c(ccc3c2)cccc4)C1O

InChI:

InChI=1/C18H16O2/c19-17-8-7-13-9-12-6-5-11-3-1-2-4-14(11)15(12)10-16(13)18(17)20/h1-6,9-10,17-20H,7-8H2/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.963 kcal/mol

Physical Properties
Molecular Weight: 264.324 g/mol	logS: -5.09476	SlogP: 3.42897	Reactive groups: 0

Topological Properties
Globularity: 0.0339623	Sterimol/B1: 3.18663	Sterimol/B2: 3.32278	Sterimol/B3: 3.51648
Sterimol/B4: 5.92083	Sterimol/L: 14.1765

Surface and Volume Properties
Accessible surface: 475.372	Positive charged surface: 268.721	Negative charged surface: 184.509	Volume: 259.5
Hydrophobic surface: 396.478	Hydrophilic surface: 78.894

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.