MMsINC Database Search


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MMsINC code: MMs02701882

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O(CCn1cc(c2c1cccc2)C(OC)=O)c1cc(ccc1C)C

InChI:

InChI=1/C20H21NO3/c1-14-8-9-15(2)19(12-14)24-11-10-21-13-17(20(22)23-3)16-6-4-5-7-18(16)21/h4-9,12-13H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3385 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.42963	SlogP: 4.39014	Reactive groups: 0

Topological Properties
Globularity: 0.163809	Sterimol/B1: 2.01248	Sterimol/B2: 4.93957	Sterimol/B3: 7.00465
Sterimol/B4: 7.68479	Sterimol/L: 16.2553

Surface and Volume Properties
Accessible surface: 619.35	Positive charged surface: 399.873	Negative charged surface: 214.103	Volume: 326.75
Hydrophobic surface: 569.419	Hydrophilic surface: 49.931

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.