MMsINC Database Search


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MMsINC code: MMs02420629

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

OC1C2(C(CC1=O)C=1C(CC2)c2c(cc(O)cc2)CC=1)C

InChI:

InChI=1/C18H20O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3-5,8,13,15,17,19,21H,2,6-7,9H2,1H3/t13-,15-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.397 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -3.31868	SlogP: 2.70827	Reactive groups: 0

Topological Properties
Globularity: 0.110039	Sterimol/B1: 1.969	Sterimol/B2: 3.80763	Sterimol/B3: 4.67912
Sterimol/B4: 4.78366	Sterimol/L: 14.5278

Surface and Volume Properties
Accessible surface: 480.524	Positive charged surface: 314.251	Negative charged surface: 166.273	Volume: 271
Hydrophobic surface: 316.585	Hydrophilic surface: 163.939

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.