MMsINC Database Search


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MMsINC code: MMs02176432

Type: Neutral
Formula: C₁₉H₂₁NO₄

SMILES:

O(C)c1cc2CCN3C(Cc4cc(O)c(OC)cc4C3)c2cc1O

InChI:

InChI=1/C19H21NO4/c1-23-18-7-11-3-4-20-10-13-8-19(24-2)16(21)6-12(13)5-15(20)14(11)9-17(18)22/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.675 kcal/mol

Physical Properties
Molecular Weight: 327.38 g/mol	logS: -2.76883	SlogP: 3.13234	Reactive groups: 0

Topological Properties
Globularity: 0.0295139	Sterimol/B1: 2.49496	Sterimol/B2: 3.62884	Sterimol/B3: 4.58085
Sterimol/B4: 5.01708	Sterimol/L: 18.2028

Surface and Volume Properties
Accessible surface: 571.555	Positive charged surface: 441.903	Negative charged surface: 129.652	Volume: 311.625
Hydrophobic surface: 449.316	Hydrophilic surface: 122.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02176433
MDPI-ZINC03136353