MMsINC Database Search


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MMsINC code: MMs02286767

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O=C1c2cc(ccc2CC1(Cc1ccccc1C)C(OC)=O)C

InChI:

InChI=1/C20H20O3/c1-13-8-9-16-12-20(19(22)23-3,18(21)17(16)10-13)11-15-7-5-4-6-14(15)2/h4-10H,11-12H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8245 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -4.69008	SlogP: 3.44428	Reactive groups: 0

Topological Properties
Globularity: 0.154667	Sterimol/B1: 2.56899	Sterimol/B2: 4.10435	Sterimol/B3: 5.11325
Sterimol/B4: 6.04088	Sterimol/L: 14.3637

Surface and Volume Properties
Accessible surface: 527.303	Positive charged surface: 339.187	Negative charged surface: 188.115	Volume: 304.5
Hydrophobic surface: 489.118	Hydrophilic surface: 38.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.