MMsINC Database Search


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MMsINC code: MMs00592486

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(CC)c1ccc(-n2c3c(cc(O)cc3)c(C(OCC)=O)c2C)cc1

InChI:

InChI=1/C20H21NO4/c1-4-24-16-9-6-14(7-10-16)21-13(3)19(20(23)25-5-2)17-12-15(22)8-11-18(17)21/h6-12,22H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.9667 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.43062	SlogP: 4.21992	Reactive groups: 0

Topological Properties
Globularity: 0.0456016	Sterimol/B1: 3.52433	Sterimol/B2: 3.63256	Sterimol/B3: 3.91885
Sterimol/B4: 7.44944	Sterimol/L: 18.5756

Surface and Volume Properties
Accessible surface: 635.437	Positive charged surface: 396.37	Negative charged surface: 232.561	Volume: 332
Hydrophobic surface: 492.16	Hydrophilic surface: 143.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.