MMsINC Database Search


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MMsINC code: MMs03547438

Type: Neutral
Formula: C₂₂H₁₆O₂

SMILES:

OC1C=Cc2c(ccc3c2cc2c4c(ccc2c3)cccc4)C1O

InChI:

InChI=1/C22H16O2/c23-21-10-9-17-18(22(21)24)8-7-15-11-14-6-5-13-3-1-2-4-16(13)19(14)12-20(15)17/h1-12,21-24H/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.63 kcal/mol

Physical Properties
Molecular Weight: 312.368 g/mol	logS: -7.21522	SlogP: 4.6628	Reactive groups: 0

Topological Properties
Globularity: 0.0299153	Sterimol/B1: 3.21906	Sterimol/B2: 3.37663	Sterimol/B3: 3.75644
Sterimol/B4: 7.16879	Sterimol/L: 14.8324

Surface and Volume Properties
Accessible surface: 537.787	Positive charged surface: 279.733	Negative charged surface: 224.84	Volume: 305.875
Hydrophobic surface: 433.922	Hydrophilic surface: 103.865

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: 0

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Ions/Tautomers related molecules: no related molecules available.