MMsINC Database Search


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MMsINC code: MMs00324613

Type: Tautomer
Formula: C₂₁H₂₁NO₅

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(CCOC)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C21H21NO5/c1-13-6-8-14(9-7-13)19(24)17-18(15-4-3-5-16(23)12-15)22(10-11-27-2)21(26)20(17)25/h3-9,12,18,23,25H,10-11H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4995 kcal/mol

Physical Properties
Molecular Weight: 367.401 g/mol	logS: -4.11721	SlogP: 3.02082	Reactive groups: 1

Topological Properties
Globularity: 0.13497	Sterimol/B1: 3.12074	Sterimol/B2: 5.18978	Sterimol/B3: 5.44619
Sterimol/B4: 6.18468	Sterimol/L: 16.5468

Surface and Volume Properties
Accessible surface: 607.146	Positive charged surface: 399.498	Negative charged surface: 207.647	Volume: 347.5
Hydrophobic surface: 450.858	Hydrophilic surface: 156.288

Pharmacophoric Properties
Hydrogen bond donors: 3	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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Parent related molecule:

MMs00324612
ASINEX-ZINC04312589