MMsINC Database Search


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MMsINC code: MMs02218263

Type: Neutral
Formula: C₂₁H₁₈O

SMILES:

O1c2c(cccc2)C(CC1c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H18O/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)22-20-14-8-7-13-18(19)20/h1-14,19,21H,15H2/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3467 kcal/mol

Physical Properties
Molecular Weight: 286.374 g/mol	logS: -5.23126	SlogP: 5.4378	Reactive groups: 0

Topological Properties
Globularity: 0.147822	Sterimol/B1: 2.097	Sterimol/B2: 3.3765	Sterimol/B3: 4.55746
Sterimol/B4: 9.01858	Sterimol/L: 14.1107

Surface and Volume Properties
Accessible surface: 539.26	Positive charged surface: 307.735	Negative charged surface: 231.525	Volume: 301
Hydrophobic surface: 535.291	Hydrophilic surface: 3.9689999999999

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: 1

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Ions/Tautomers related molecules: no related molecules available.