MMsINC Database Search


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MMsINC code: MMs02345680

Type: Neutral
Formula: C₂₁H₁₉NO₅

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)C1(C2CCC1C=C2)c1ccc(OC)cc1

InChI:

InChI=1/C21H19NO5/c1-26-19-12-8-17(9-13-19)21(15-4-5-16(21)7-6-15)27-20(23)14-2-10-18(11-3-14)22(24)25/h2-5,8-13,15-16H,6-7H2,1H3/t15-,16+,21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.244 kcal/mol

Physical Properties
Molecular Weight: 365.385 g/mol	logS: -5.09512	SlogP: 4.5632	Reactive groups: 0

Topological Properties
Globularity: 0.142523	Sterimol/B1: 2.31212	Sterimol/B2: 3.19245	Sterimol/B3: 4.33594
Sterimol/B4: 10.1988	Sterimol/L: 15.0984

Surface and Volume Properties
Accessible surface: 598.854	Positive charged surface: 355.366	Negative charged surface: 243.488	Volume: 337.75
Hydrophobic surface: 477.072	Hydrophilic surface: 121.782

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.