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MMsINC code: MMs03070207

Type: Ionized
Formula: C₂₀H₂₀NO₃-

SMILES:

O(CC)c1cc2c([nH]c(-c3ccc(cc3C)C)c2CC(=O)[O-])cc1

InChI:

InChI=1/C20H21NO3/c1-4-24-14-6-8-18-16(10-14)17(11-19(22)23)20(21-18)15-7-5-12(2)9-13(15)3/h5-10,21H,4,11H2,1-3H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4947 kcal/mol

Physical Properties
Molecular Weight: 322.384 g/mol	logS: -5.68671	SlogP: 3.14281	Reactive groups: 0

Topological Properties
Globularity: 0.0486446	Sterimol/B1: 3.29735	Sterimol/B2: 3.29777	Sterimol/B3: 4.77142
Sterimol/B4: 5.23618	Sterimol/L: 18.3885

Surface and Volume Properties
Accessible surface: 589.677	Positive charged surface: 354.251	Negative charged surface: 230.782	Volume: 320.625
Hydrophobic surface: 471.565	Hydrophilic surface: 118.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs03070206
PUBCHEM-ZINC03752444