MMsINC Database Search


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MMsINC code: MMs02812591

Type: Neutral
Formula: C₂₁H₂₁NO₄

SMILES:

O(C(=O)C)c1cc2c(n(c(C)c2C(OCC)=O)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H21NO4/c1-5-25-21(24)20-14(3)22(16-8-6-13(2)7-9-16)19-11-10-17(12-18(19)20)26-15(4)23/h6-12H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.673 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -5.24242	SlogP: 4.34934	Reactive groups: 0

Topological Properties
Globularity: 0.0602329	Sterimol/B1: 2.20138	Sterimol/B2: 2.24244	Sterimol/B3: 4.65984
Sterimol/B4: 11.3085	Sterimol/L: 16.0998

Surface and Volume Properties
Accessible surface: 644.119	Positive charged surface: 384.72	Negative charged surface: 254.441	Volume: 345.875
Hydrophobic surface: 543.344	Hydrophilic surface: 100.775

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.