MMsINC Database Search


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MMsINC code: MMs03090004

Type: Neutral
Formula: C₁₈H₂₁NO₄

SMILES:

O(C)c1cc2c(cc1O)C(N(CC2)C)Cc1cc(O)c(O)cc1

InChI:

InChI=1/C18H21NO4/c1-19-6-5-12-9-18(23-2)17(22)10-13(12)14(19)7-11-3-4-15(20)16(21)8-11/h3-4,8-10,14,20-22H,5-7H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.772 kcal/mol

Physical Properties
Molecular Weight: 315.369 g/mol	logS: -2.2341	SlogP: 2.67914	Reactive groups: 0

Topological Properties
Globularity: 0.291316	Sterimol/B1: 2.33105	Sterimol/B2: 3.89694	Sterimol/B3: 4.29188
Sterimol/B4: 8.57085	Sterimol/L: 13.4989

Surface and Volume Properties
Accessible surface: 531.354	Positive charged surface: 397.975	Negative charged surface: 133.379	Volume: 301.25
Hydrophobic surface: 375.509	Hydrophilic surface: 155.845

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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Ions/Tautomers related molecules

MMs03090005
PUBCHEM-ZINC04096654