MMsINC Database Search


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MMsINC code: MMs02470874

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O=C1c2cc(ccc2CC1Cc1cc(ccc1C(OC)=O)C)C

InChI:

InChI=1/C20H20O3/c1-12-5-7-17(20(22)23-3)15(8-12)11-16-10-14-6-4-13(2)9-18(14)19(16)21/h4-9,16H,10-11H2,1-3H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1091 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -4.78908	SlogP: 3.68768	Reactive groups: 0

Topological Properties
Globularity: 0.0576008	Sterimol/B1: 1.969	Sterimol/B2: 3.06399	Sterimol/B3: 3.57156
Sterimol/B4: 9.6495	Sterimol/L: 15.0356

Surface and Volume Properties
Accessible surface: 568.859	Positive charged surface: 381.371	Negative charged surface: 187.487	Volume: 308.5
Hydrophobic surface: 526.688	Hydrophilic surface: 42.171

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.