MMsINC Database Search


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MMsINC code: MMs02251242

Type: Neutral
Formula: C₂₁H₂₅NO₅

SMILES:

O(CC)C1=CC=C2C(=CC1=O)C(N)CCc1c2c(OC)c(OC)c(OC)c1

InChI:

InChI=1/C21H25NO5/c1-5-27-17-9-7-13-14(11-16(17)23)15(22)8-6-12-10-18(24-2)20(25-3)21(26-4)19(12)13/h7,9-11,15H,5-6,8,22H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.206 kcal/mol

Physical Properties
Molecular Weight: 371.433 g/mol	logS: -4.01703	SlogP: 2.79877	Reactive groups: 1

Topological Properties
Globularity: 0.124881	Sterimol/B1: 2.72761	Sterimol/B2: 4.78749	Sterimol/B3: 5.3223
Sterimol/B4: 7.00405	Sterimol/L: 17.0802

Surface and Volume Properties
Accessible surface: 624.76	Positive charged surface: 498.352	Negative charged surface: 126.408	Volume: 358.125
Hydrophobic surface: 486.984	Hydrophilic surface: 137.776

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: no related molecules available.