MMsINC Database Search


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MMsINC code: MMs03524306

Type: Neutral
Formula: C₂₁H₁₆O

SMILES:

O1C2C1c1c(-c3c2c2CCc4c2c(ccc4C)c3)cccc1

InChI:

InChI=1/C21H16O/c1-11-6-7-12-10-17-14-4-2-3-5-15(14)20-21(22-20)19(17)16-9-8-13(11)18(12)16/h2-7,10,20-21H,8-9H2,1H3/t20-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9714 kcal/mol

Physical Properties
Molecular Weight: 284.358 g/mol	logS: -7.3963	SlogP: 5.23076	Reactive groups: 1

Topological Properties
Globularity: 0.0145394	Sterimol/B1: 2.3835	Sterimol/B2: 3.00549	Sterimol/B3: 4.26357
Sterimol/B4: 5.216	Sterimol/L: 15.1657

Surface and Volume Properties
Accessible surface: 501.704	Positive charged surface: 276.837	Negative charged surface: 204.051	Volume: 280.125
Hydrophobic surface: 477.321	Hydrophilic surface: 24.383

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.