MMsINC Database Search


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MMsINC code: MMs02254826

Type: Neutral
Formula: C₁₉H₂₀O

SMILES:

OC1CC2C(Cc3c(C2)cccc3C)c2c1cccc2

InChI:

InChI=1/C19H20O/c1-12-5-4-6-13-9-14-10-19(20)16-8-3-2-7-15(16)18(14)11-17(12)13/h2-8,14,18-20H,9-11H2,1H3/t14-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4033 kcal/mol

Physical Properties
Molecular Weight: 264.368 g/mol	logS: -4.91994	SlogP: 4.02616	Reactive groups: 0

Topological Properties
Globularity: 0.147695	Sterimol/B1: 2.19976	Sterimol/B2: 3.11835	Sterimol/B3: 4.62653
Sterimol/B4: 6.8905	Sterimol/L: 14.0197

Surface and Volume Properties
Accessible surface: 479.487	Positive charged surface: 299.79	Negative charged surface: 179.697	Volume: 274
Hydrophobic surface: 438.323	Hydrophilic surface: 41.164

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.